diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 3c6866b9b4..01059eb45c 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1036,6 +1036,7 @@ list(
   motion/helium_interactions.F
   motion/helium_io.F
   motion/helium_methods.F
+  motion/helium_nnp.F
   motion/helium_sampling.F
   motion/helium_types.F
   motion/helium_worm.F
diff --git a/src/f77_interface.F b/src/f77_interface.F
index e35f2dd5f4..3af9988498 100644
--- a/src/f77_interface.F
+++ b/src/f77_interface.F
@@ -109,8 +109,7 @@ MODULE f77_interface
                                               mp_perf_env_type,&
                                               rm_mp_perf_env
    USE nnp_environment,                 ONLY: nnp_init
-   USE nnp_environment_types,           ONLY: nnp_env_create,&
-                                              nnp_type
+   USE nnp_environment_types,           ONLY: nnp_type
    USE offload_api,                     ONLY: offload_get_chosen_device,&
                                               offload_get_device_count,&
                                               offload_set_chosen_device
@@ -851,7 +850,6 @@ CONTAINS
 
          CASE (do_nnp)
             ALLOCATE (nnp_env)
-            CALL nnp_env_create(nnp_env)
             CALL nnp_init(nnp_env, root_section, my_para_env, force_env_section=force_env_section, &
                           subsys_section=subsys_section, use_motion_section=use_motion_section)
             CALL force_env_create(my_force_env, root_section, nnp_env=nnp_env, para_env=my_para_env, &
diff --git a/src/motion/helium_interactions.F b/src/motion/helium_interactions.F
index 3851c0edbd..c39c47fd52 100644
--- a/src/motion/helium_interactions.F
+++ b/src/motion/helium_interactions.F
@@ -12,10 +12,13 @@
 ! **************************************************************************************************
 MODULE helium_interactions
 
+   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
+                                              cp_logger_type
    USE helium_common,                   ONLY: helium_eval_chain,&
                                               helium_eval_expansion,&
                                               helium_pbc,&
                                               helium_spline
+   USE helium_nnp,                      ONLY: helium_nnp_print
    USE helium_types,                    ONLY: e_id_interact,&
                                               e_id_kinetic,&
                                               e_id_potential,&
@@ -26,8 +29,15 @@ MODULE helium_interactions
                                               helium_solvent_type
    USE input_constants,                 ONLY: helium_sampling_worm,&
                                               helium_solute_intpot_mwater,&
+                                              helium_solute_intpot_nnp,&
                                               helium_solute_intpot_none
+   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
+                                              section_vals_type
    USE kinds,                           ONLY: dp
+   USE nnp_acsf,                        ONLY: nnp_calc_acsf
+   USE nnp_environment_types,           ONLY: nnp_type
+   USE nnp_model,                       ONLY: nnp_gradients,&
+                                              nnp_predict
    USE physcon,                         ONLY: angstrom,&
                                               kelvin
    USE pint_types,                      ONLY: pint_env_type
@@ -334,6 +344,7 @@ CONTAINS
 !> \param force              calculated force (if requested)
 !> \par History
 !>         2019-09 Added multiple-time striding in imag. time [cschran]
+!>         2023-07-23 Modified to work with NNP solute-solvent interactions [lduran]
 !> \author Lukasz Walewski
 ! **************************************************************************************************
    SUBROUTINE helium_bead_solute_e_f(pint_env, helium, helium_part_index, &
@@ -386,6 +397,26 @@ CONTAINS
                )
          END IF
 
+      CASE (helium_solute_intpot_nnp)
+         IF (PRESENT(force)) THEN
+            force(:, :) = 0.0_dp
+            my_force => force(qi, :)
+            CALL helium_intpot_nnp( &
+               pint_env%x(qi, :), &
+               helium, &
+               helium_r, &
+               energy, &
+               my_force &
+               )
+         ELSE
+            CALL helium_intpot_nnp( &
+               pint_env%x(qi, :), &
+               helium, &
+               helium_r, &
+               energy &
+               )
+         END IF
+
       CASE (helium_solute_intpot_none)
          energy = 0.0_dp
          IF (PRESENT(force)) THEN
@@ -629,6 +660,171 @@ CONTAINS
 
    END SUBROUTINE helium_intpot_model_water
 
+! ***************************************************************************
+!> \brief  Calculate helium-solute interaction energy and forces between one
+!>         helium bead and the corresponding solute time slice using NNP.
+!> \param  solute_x  solute positions ARR(3*NATOMS)
+!>         to global atom indices
+!> \param  helium    only needed for helium_pbc call at the moment
+!> \param  helium_x  helium bead position ARR(3)
+!> \param  energy    calculated interaction energy
+!> \param  force     (optional) calculated force
+!> \date   2023-02-22
+!> \author Laura Duran
+! **************************************************************************************************
+   SUBROUTINE helium_intpot_nnp(solute_x, helium, helium_x, energy, force)
+
+      REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: solute_x
+      TYPE(helium_solvent_type), INTENT(IN)              :: helium
+      REAL(KIND=dp), DIMENSION(3), INTENT(IN)            :: helium_x
+      REAL(KIND=dp), INTENT(OUT)                         :: energy
+      REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
+         OPTIONAL, POINTER                               :: force
+
+      INTEGER                                            :: i, i_com, ig, ind, ind_he, j, k, m
+      LOGICAL                                            :: extrapolate
+      REAL(KIND=dp)                                      :: rsqr, rvect(3), threshold
+      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: denergydsym
+      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: dsymdxyz
+      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(nnp_type), POINTER                            :: nnp
+      TYPE(section_vals_type), POINTER                   :: print_section
+
+      NULLIFY (logger)
+      logger => cp_get_default_logger()
+
+      IF (PRESENT(force)) THEN
+         helium%nnp%myforce(:, :, :) = 0.0_dp
+      END IF
+
+      extrapolate = .FALSE.
+      threshold = 0.0001d0
+
+      !fill coord array
+      ig = 1
+      DO i = 1, helium%nnp%n_ele
+         IF (helium%nnp%ele(i) == 'He') THEN
+            ind_he = ig
+            DO m = 1, 3
+               helium%nnp%coord(m, ig) = helium_x(m)
+            END DO
+            ig = ig + 1
+         END IF
+         DO j = 1, helium%solute_atoms
+            IF (helium%nnp%ele(i) == helium%solute_element(j)) THEN
+               DO m = 1, 3
+                  helium%nnp%coord(m, ig) = solute_x(3*(j - 1) + m)
+               END DO
+               ig = ig + 1
+            END IF
+         END DO
+      END DO
+
+      ! check for hard core condition
+      IF (ASSOCIATED(helium%nnp_sr_cut)) THEN
+         DO i = 1, helium%nnp%num_atoms
+            IF (i == ind_he) CYCLE
+            rvect(:) = helium%nnp%coord(:, i) - helium%nnp%coord(:, ind_he)
+            CALL helium_pbc(helium, rvect)
+            rsqr = rvect(1)*rvect(1) + rvect(2)*rvect(2) + rvect(3)*rvect(3)
+            IF (rsqr < helium%nnp_sr_cut(helium%nnp%ele_ind(i))) THEN
+               energy = 0.3_dp + 1.0_dp/rsqr
+               IF (PRESENT(force)) THEN
+                  force = 0.0_dp
+               END IF
+               RETURN
+            END IF
+         END DO
+      END IF
+
+      ! reset flag if there's an extrapolation to report:
+      helium%nnp%output_expol = .FALSE.
+
+      ! calc atomic contribution to energy and force
+!NOTE corresponds to nnp_force line with parallelization:
+!DO i = istart, istart + mecalc - 1
+      DO i = 1, helium%nnp%num_atoms
+
+         !determine index of atom type
+         ind = helium%nnp%ele_ind(i)
+
+         !reset input nodes and grads of ele(ind):
+         helium%nnp%arc(ind)%layer(1)%node(:) = 0.0_dp
+         nnp => helium%nnp ! work around wrong INTENT of nnp_calc_acsf
+         IF (PRESENT(force)) THEN
+            helium%nnp%arc(ind)%layer(1)%node_grad(:) = 0.0_dp
+            ALLOCATE (dsymdxyz(3, helium%nnp%arc(ind)%n_nodes(1), helium%nnp%num_atoms))
+            ALLOCATE (denergydsym(helium%nnp%arc(ind)%n_nodes(1)))
+            dsymdxyz(:, :, :) = 0.0_dp
+            CALL nnp_calc_acsf(nnp, i, dsymdxyz)
+         ELSE
+            CALL nnp_calc_acsf(nnp, i)
+         END IF
+
+         ! input nodes filled, perform prediction:
+         DO i_com = 1, helium%nnp%n_committee !loop over committee members
+            ! Predict energy
+            CALL nnp_predict(helium%nnp%arc(ind), helium%nnp, i_com)
+            helium%nnp%atomic_energy(i, i_com) = helium%nnp%arc(ind)%layer(helium%nnp%n_layer)%node(1) ! + helium%nnp%atom_energies(ind)
+
+            !Gradients
+            IF (PRESENT(force)) THEN
+
+               denergydsym(:) = 0.0_dp
+
+               CALL nnp_gradients(helium%nnp%arc(ind), helium%nnp, i_com, denergydsym)
+               DO j = 1, helium%nnp%arc(ind)%n_nodes(1)
+                  DO k = 1, helium%nnp%num_atoms
+                     DO m = 1, 3
+                        helium%nnp%myforce(m, k, i_com) = helium%nnp%myforce(m, k, i_com) &
+                                                          - denergydsym(j)*dsymdxyz(m, j, k)
+                     END DO
+                  END DO
+               END DO
+
+            END IF
+         END DO ! end loop over committee members
+
+         !deallocate memory
+         IF (PRESENT(force)) THEN
+            DEALLOCATE (denergydsym)
+            DEALLOCATE (dsymdxyz)
+         END IF
+
+      END DO ! end loop over num_atoms
+
+      ! calculate energy:
+      helium%nnp%committee_energy(:) = SUM(helium%nnp%atomic_energy, 1)
+      energy = SUM(helium%nnp%committee_energy)/REAL(helium%nnp%n_committee, dp)
+      helium%nnp%nnp_potential_energy = energy
+
+      IF (PRESENT(force)) THEN
+         ! bring myforce to force array
+         DO j = 1, helium%nnp%num_atoms
+            DO k = 1, 3
+               helium%nnp%committee_forces(k, j, :) = helium%nnp%myforce(k, j, :)
+            END DO
+         END DO
+         helium%nnp%nnp_forces(:, :) = SUM(helium%nnp%committee_forces, DIM=3)/REAL(helium%nnp%n_committee, dp)
+         ! project out helium force entry
+         ig = 1
+         DO j = 1, helium%nnp%num_atoms
+            IF (j == ind_he) CYCLE
+            DO k = 1, 3
+               force(3*(helium%nnp%sort(ig) - 1) + k) = helium%nnp%nnp_forces(k, j)
+            END DO
+            ig = ig + 1
+         END DO
+      END IF
+
+      ! print properties if requested
+      print_section => section_vals_get_subs_vals(helium%nnp%nnp_input, "PRINT")
+      CALL helium_nnp_print(helium%nnp, print_section, ind_he)
+
+      RETURN
+
+   END SUBROUTINE helium_intpot_nnp
+
 ! ***************************************************************************
 !> \brief Helium-helium pair interaction potential.
 !> \param r ...
diff --git a/src/motion/helium_io.F b/src/motion/helium_io.F
index f72b060432..609cf22635 100644
--- a/src/motion/helium_io.F
+++ b/src/motion/helium_io.F
@@ -41,7 +41,7 @@ MODULE helium_io
    USE input_constants,                 ONLY: &
         fmt_id_pdb, fmt_id_xyz, helium_cell_shape_cube, helium_cell_shape_octahedron, &
         helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, &
-        helium_solute_intpot_none, perm_cycle, perm_plain
+        helium_solute_intpot_nnp, helium_solute_intpot_none, perm_cycle, perm_plain
    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                               section_vals_type,&
                                               section_vals_val_get
@@ -179,6 +179,8 @@ CONTAINS
 !> \brief  Write helium parameters to the output unit
 !> \param helium ...
 !> \date   2009-06-03
+!> \par    History
+!>         2023-07-23 Modified to work with NNP solute-solvent interactions [lduran]
 !> \author Lukasz Walewski
 ! **************************************************************************************************
    SUBROUTINE helium_write_setup(helium)
@@ -364,6 +366,8 @@ CONTAINS
                WRITE (stmp1, *) "NONE"
             CASE (helium_solute_intpot_mwater)
                WRITE (stmp1, *) "MWATER"
+            CASE (helium_solute_intpot_nnp)
+               WRITE (stmp1, *) "NNP"
             CASE DEFAULT
                WRITE (stmp1, *) "***UNKNOWN***"
             END SELECT
diff --git a/src/motion/helium_methods.F b/src/motion/helium_methods.F
index 1f46a38439..654626f164 100644
--- a/src/motion/helium_methods.F
+++ b/src/motion/helium_methods.F
@@ -19,8 +19,12 @@ MODULE helium_methods
                                               get_cell
    USE cp_files,                        ONLY: close_file,&
                                               open_file
-   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
-                                              cp_logger_type
+   USE cp_log_handling,                 ONLY: cp_add_default_logger,&
+                                              cp_get_default_logger,&
+                                              cp_logger_create,&
+                                              cp_logger_release,&
+                                              cp_logger_type,&
+                                              cp_rm_default_logger
    USE cp_output_handling,              ONLY: cp_printkey_is_on
    USE cp_subsys_types,                 ONLY: cp_subsys_get,&
                                               cp_subsys_type
@@ -33,6 +37,7 @@ MODULE helium_methods
    USE helium_interactions,             ONLY: helium_vij
    USE helium_io,                       ONLY: helium_write_line,&
                                               helium_write_setup
+   USE helium_nnp,                      ONLY: helium_init_nnp
    USE helium_sampling,                 ONLY: helium_sample
    USE helium_types,                    ONLY: helium_solvent_p_type,&
                                               helium_solvent_type,&
@@ -46,6 +51,7 @@ MODULE helium_methods
                                               helium_cell_shape_octahedron,&
                                               helium_sampling_ceperley,&
                                               helium_sampling_worm,&
+                                              helium_solute_intpot_nnp,&
                                               helium_solute_intpot_none
    USE input_section_types,             ONLY: section_vals_get,&
                                               section_vals_get_subs_vals,&
@@ -58,7 +64,8 @@ MODULE helium_methods
                                               max_line_length
    USE mathconstants,                   ONLY: pi,&
                                               twopi
-   USE message_passing,                 ONLY: mp_comm_type
+   USE message_passing,                 ONLY: mp_para_env_type
+   USE nnp_environment_types,           ONLY: nnp_env_release
    USE parallel_rng_types,              ONLY: GAUSSIAN,&
                                               UNIFORM,&
                                               rng_stream_p_type,&
@@ -99,6 +106,7 @@ CONTAINS
 !> \param solute ...
 !> \par    History
 !>         2016-07-14 Modified to work with independent helium_env [cschran]
+!>         2023-07-23 Modified to work with NNP solute-solvent interactions [lduran]
 !> \author hforbert
 ! **************************************************************************************************
    SUBROUTINE helium_create(helium_env, input, solute)
@@ -118,9 +126,9 @@ CONTAINS
       REAL(KIND=dp)                                      :: cgeof, dx, he_mass, mHe, rtmp, T, tau, &
                                                             tcheck, x1, x_spline
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: pot_transfer
-      TYPE(cp_logger_type), POINTER                      :: logger
-      TYPE(mp_comm_type)                                 :: new_comm
-      TYPE(section_vals_type), POINTER                   :: helium_section, input_worm
+      TYPE(cp_logger_type), POINTER                      :: logger, tmplogger
+      TYPE(mp_para_env_type), POINTER                    :: new_comm
+      TYPE(section_vals_type), POINTER                   :: helium_section, input_worm, nnp_section
 
       CALL timeset(routineN, handle)
 
@@ -163,17 +171,20 @@ CONTAINS
       ELSE
          color_sub = 1
       END IF
+      ALLOCATE (new_comm)
       CALL new_comm%from_split(logger%para_env, color_sub)
       ! release new_comm for processors without helium_env
       IF (mepos == 0) THEN
          CALL new_comm%free()
+         DEALLOCATE (new_comm)
+         NULLIFY (new_comm)
       END IF
 
       NULLIFY (helium_env)
       IF (mepos .GT. 0) THEN
          ALLOCATE (helium_env(mepos))
          DO k = 1, mepos
-            helium_env(k)%comm = new_comm
+            helium_env(k)%comm => new_comm
             NULLIFY (helium_env(k)%env_all)
             helium_env(k)%env_all => env_all
             ALLOCATE (helium_env(k)%helium)
@@ -338,24 +349,24 @@ CONTAINS
             SELECT CASE (helium_env(k)%helium%cell_shape)
 
             CASE (helium_cell_shape_octahedron)
-               helium_env(k)%helium%cell_m(1, 1) = helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m(2, 1) = 0.0_dp
-               helium_env(k)%helium%cell_m(3, 1) = 0.0_dp
-               helium_env(k)%helium%cell_m(1, 2) = 0.0_dp
-               helium_env(k)%helium%cell_m(2, 2) = helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m(3, 2) = 0.0_dp
-               helium_env(k)%helium%cell_m(1, 3) = helium_env(k)%helium%cell_size/2.0_dp
-               helium_env(k)%helium%cell_m(2, 3) = helium_env(k)%helium%cell_size/2.0_dp
-               helium_env(k)%helium%cell_m(3, 3) = helium_env(k)%helium%cell_size/2.0_dp
-               helium_env(k)%helium%cell_m_inv(1, 1) = 1.0_dp/helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m_inv(2, 1) = 0.0_dp
-               helium_env(k)%helium%cell_m_inv(3, 1) = 0.0_dp
-               helium_env(k)%helium%cell_m_inv(1, 2) = 0.0_dp
-               helium_env(k)%helium%cell_m_inv(2, 2) = 1.0_dp/helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m_inv(3, 2) = 0.0_dp
-               helium_env(k)%helium%cell_m_inv(1, 3) = -1.0_dp/helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m_inv(2, 3) = -1.0_dp/helium_env(k)%helium%cell_size
-               helium_env(k)%helium%cell_m_inv(3, 3) = 2.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(1, 1) = -0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(2, 1) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(3, 1) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(1, 2) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(2, 2) = -0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(3, 2) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(1, 3) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(2, 3) = 0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m(3, 3) = -0.5_dp*helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(1, 1) = 0.0_dp
+               helium_env(k)%helium%cell_m_inv(2, 1) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(3, 1) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(1, 2) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(2, 2) = 0.0_dp
+               helium_env(k)%helium%cell_m_inv(3, 2) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(1, 3) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(2, 3) = 1.0_dp/helium_env(k)%helium%cell_size
+               helium_env(k)%helium%cell_m_inv(3, 3) = 0.0_dp
             CASE (helium_cell_shape_cube)
 
                helium_env(k)%helium%cell_m(1, 1) = helium_env(k)%helium%cell_size
@@ -760,6 +771,21 @@ CONTAINS
                ! set the interaction potential type
                CALL section_vals_val_get(helium_section, "SOLUTE_INTERACTION", &
                                          i_val=helium_env(k)%helium%solute_interaction)
+               IF (helium_env(k)%helium%solute_interaction .EQ. helium_solute_intpot_nnp) THEN
+                  IF (k == 1) THEN
+                     NULLIFY (nnp_section)
+                     nnp_section => section_vals_get_subs_vals(helium_section, "NNP")
+                     CALL section_vals_get(nnp_section, explicit=explicit)
+                     msg_str = "NNP section not explicitly stated. Using default file names."
+                     IF (.NOT. explicit) CPWARN(msg_str)
+                  END IF
+                  ALLOCATE (helium_env(k)%helium%nnp)
+                  CALL cp_logger_create(tmplogger, para_env=helium_env(k)%comm, template_logger=logger)
+                  CALL cp_add_default_logger(tmplogger)
+                  CALL helium_init_nnp(helium_env(k)%helium, helium_env(k)%helium%nnp, nnp_section)
+                  CALL cp_rm_default_logger()
+                  CALL cp_logger_release(tmplogger)
+               END IF
                IF (helium_env(k)%helium%solute_interaction .EQ. helium_solute_intpot_none) THEN
                   WRITE (msg_str, '(A,I0,A)') &
                      "Solute found but no helium-solute interaction selected "// &
@@ -835,6 +861,7 @@ CONTAINS
          DO k = 1, SIZE(helium_env)
             IF (k .EQ. 1) THEN
                CALL helium_env(k)%comm%free()
+               DEALLOCATE (helium_env(k)%comm)
                DEALLOCATE (helium_env(k)%env_all)
             END IF
             NULLIFY (helium_env(k)%env_all)
@@ -990,6 +1017,17 @@ CONTAINS
                NULLIFY (helium_env(k)%helium%ename)
             END IF
 
+            ! NNP interaction
+            IF (ASSOCIATED(helium_env(k)%helium%nnp)) THEN
+               CALL nnp_env_release(helium_env(k)%helium%nnp)
+               DEALLOCATE (helium_env(k)%helium%nnp)
+               NULLIFY (helium_env(k)%helium%nnp)
+            END IF
+            IF (ASSOCIATED(helium_env(k)%helium%nnp_sr_cut)) THEN
+               DEALLOCATE (helium_env(k)%helium%nnp_sr_cut)
+               NULLIFY (helium_env(k)%helium%nnp_sr_cut)
+            END IF
+
             DEALLOCATE (helium_env(k)%helium)
 
          END DO
diff --git a/src/motion/helium_nnp.F b/src/motion/helium_nnp.F
new file mode 100644
index 0000000000..6abcea69ca
--- /dev/null
+++ b/src/motion/helium_nnp.F
@@ -0,0 +1,334 @@
+!--------------------------------------------------------------------------------------------------!
+!   CP2K: A general program to perform molecular dynamics simulations                              !
+!   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                   !
+!                                                                                                  !
+!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
+!--------------------------------------------------------------------------------------------------!
+
+! **************************************************************************************************
+!> \brief  Methods dealing with Neural Network interaction potential
+!> \author Laura Duran
+!> \date   2023-02-17
+! **************************************************************************************************
+MODULE helium_nnp
+
+   USE bibliography,                    ONLY: Behler2007,&
+                                              Behler2011,&
+                                              Schran2020a,&
+                                              Schran2020b,&
+                                              cite_reference
+   USE cell_methods,                    ONLY: cell_create
+   USE cell_types,                      ONLY: cell_release,&
+                                              cell_type,&
+                                              pbc
+   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
+                                              cp_logger_type
+   USE cp_output_handling,              ONLY: cp_p_file,&
+                                              cp_print_key_finished_output,&
+                                              cp_print_key_should_output,&
+                                              cp_print_key_unit_nr
+   USE cp_units,                        ONLY: cp_unit_from_cp2k
+   USE helium_types,                    ONLY: helium_solvent_type
+   USE input_section_types,             ONLY: section_vals_get,&
+                                              section_vals_get_subs_vals,&
+                                              section_vals_type,&
+                                              section_vals_val_get
+   USE kinds,                           ONLY: default_path_length,&
+                                              default_string_length,&
+                                              dp
+   USE nnp_environment,                 ONLY: nnp_init_model
+   USE nnp_environment_types,           ONLY: nnp_env_get,&
+                                              nnp_env_set,&
+                                              nnp_type
+   USE periodic_table,                  ONLY: get_ptable_info
+   USE physcon,                         ONLY: angstrom
+#include "../base/base_uses.f90"
+
+   IMPLICIT NONE
+
+   PRIVATE
+
+   LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE.
+   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'helium_nnp'
+
+   PUBLIC :: helium_init_nnp, &
+             helium_nnp_print
+
+CONTAINS
+
+! ***************************************************************************
+!> \brief  Read and initialize all the information for neural network potentials
+!> \param helium ...
+!> \param nnp ...
+!> \param input ...
+!> \date   2023-02-21
+!> \author lduran
+! **************************************************************************************************
+   SUBROUTINE helium_init_nnp(helium, nnp, input)
+      TYPE(helium_solvent_type), INTENT(INOUT)           :: helium
+      TYPE(nnp_type), POINTER                            :: nnp
+      TYPE(section_vals_type), POINTER                   :: input
+
+      CHARACTER(len=default_path_length)                 :: msg_str
+      CHARACTER(len=default_string_length)               :: elem
+      INTEGER                                            :: i, ig, is, j
+      INTEGER, DIMENSION(3)                              :: periodicity
+      LOGICAL                                            :: found
+      TYPE(cell_type), POINTER                           :: he_cell
+      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(section_vals_type), POINTER                   :: sr_cutoff_section
+
+      CALL cite_reference(Behler2007)
+      CALL cite_reference(Behler2011)
+      CALL cite_reference(Schran2020a)
+      CALL cite_reference(Schran2020b)
+
+      NULLIFY (logger)
+      logger => cp_get_default_logger()
+
+      CALL nnp_env_set(nnp_env=nnp, nnp_input=input)
+
+      nnp%num_atoms = helium%solute_atoms + 1
+
+      CALL nnp_init_model(nnp, "HELIUM NNP")
+
+      periodicity = 0
+      IF (helium%periodic) periodicity = 1
+      NULLIFY (he_cell)
+      CALL cell_create(he_cell, hmat=helium%cell_m, &
+                       periodic=periodicity, tag="HELIUM NNP")
+      CALL nnp_env_set(nnp, cell=he_cell)
+      CALL cell_release(he_cell)
+
+      ! Set up arrays for calculation:
+      ALLOCATE (nnp%ele_ind(nnp%num_atoms))
+      ALLOCATE (nnp%nuc_atoms(nnp%num_atoms))
+      ALLOCATE (nnp%coord(3, nnp%num_atoms))
+      ALLOCATE (nnp%nnp_forces(3, nnp%num_atoms))
+      ALLOCATE (nnp%atoms(nnp%num_atoms))
+      ALLOCATE (nnp%sort(nnp%num_atoms - 1))
+
+      !fill arrays, assume that order will not change during simulation
+      ig = 1
+      is = 1
+      DO i = 1, nnp%n_ele
+         IF (nnp%ele(i) == 'He') THEN
+            nnp%atoms(ig) = 'He'
+            CALL get_ptable_info(nnp%atoms(ig), number=nnp%nuc_atoms(ig))
+            nnp%ele_ind(ig) = i
+            ig = ig + 1
+         END IF
+         DO j = 1, helium%solute_atoms
+            IF (nnp%ele(i) == helium%solute_element(j)) THEN
+               nnp%atoms(ig) = nnp%ele(i)
+               CALL get_ptable_info(nnp%atoms(ig), number=nnp%nuc_atoms(ig))
+               nnp%ele_ind(ig) = i
+               nnp%sort(is) = j
+               ig = ig + 1
+               is = is + 1
+            END IF
+         END DO
+      END DO
+
+      ALLOCATE (helium%nnp_sr_cut(nnp%n_ele))
+      helium%nnp_sr_cut = 0.0_dp
+
+      sr_cutoff_section => section_vals_get_subs_vals(nnp%nnp_input, "SR_CUTOFF")
+      CALL section_vals_get(sr_cutoff_section, n_repetition=is)
+      DO i = 1, is
+         CALL section_vals_val_get(sr_cutoff_section, "ELEMENT", c_val=elem, i_rep_section=i)
+         found = .FALSE.
+         DO ig = 1, nnp%n_ele
+            IF (TRIM(nnp%ele(ig)) == TRIM(elem)) THEN
+               found = .TRUE.
+               CALL section_vals_val_get(sr_cutoff_section, "RADIUS", r_val=helium%nnp_sr_cut(ig), &
+                                         i_rep_section=i)
+            END IF
+         END DO
+         IF (.NOT. found) THEN
+            msg_str = "SR_CUTOFF for element "//TRIM(elem)//" defined but not found in NNP"
+            CPWARN(msg_str)
+         END IF
+      END DO
+      helium%nnp_sr_cut(:) = helium%nnp_sr_cut(:)**2
+
+      RETURN
+
+   END SUBROUTINE helium_init_nnp
+
+! **************************************************************************************************
+!> \brief Print properties according to the requests in input file
+!> \param nnp ...
+!> \param print_section ...
+!> \param ind_he ...
+!> \date   2023-07-31
+!> \author Laura Duran
+! **************************************************************************************************
+   SUBROUTINE helium_nnp_print(nnp, print_section, ind_he)
+      TYPE(nnp_type), INTENT(INOUT)                      :: nnp
+      TYPE(section_vals_type), INTENT(IN), POINTER       :: print_section
+      INTEGER, INTENT(IN)                                :: ind_he
+
+      INTEGER                                            :: unit_nr
+      LOGICAL                                            :: file_is_new
+      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(section_vals_type), POINTER                   :: print_key
+
+      NULLIFY (logger, print_key)
+      logger => cp_get_default_logger()
+
+      print_key => section_vals_get_subs_vals(print_section, "ENERGIES")
+      IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
+         unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".data", &
+                                        middle_name="helium-nnp-energies", is_new_file=file_is_new)
+         IF (unit_nr > 0) CALL helium_nnp_print_energies(nnp, unit_nr, file_is_new)
+         CALL cp_print_key_finished_output(unit_nr, logger, print_key)
+      END IF
+
+      print_key => section_vals_get_subs_vals(print_section, "FORCES_SIGMA")
+      IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
+         unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".data", &
+                                        middle_name="helium-nnp-forces-std", is_new_file=file_is_new)
+         IF (unit_nr > 0) CALL helium_nnp_print_force_sigma(nnp, unit_nr, file_is_new)
+         CALL cp_print_key_finished_output(unit_nr, logger, print_key)
+      END IF
+
+      CALL logger%para_env%sum(nnp%output_expol)
+      IF (nnp%output_expol) THEN
+         print_key => section_vals_get_subs_vals(print_section, "EXTRAPOLATION")
+         IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
+            unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".xyz", &
+                                           middle_name="-NNP-He-extrapolation")
+            IF (unit_nr > 0) CALL helium_nnp_print_expol(nnp, unit_nr, ind_he)
+            CALL cp_print_key_finished_output(unit_nr, logger, print_key)
+         END IF
+      END IF
+
+   END SUBROUTINE helium_nnp_print
+
+! **************************************************************************************************
+!> \brief Print NNP energies and standard deviation sigma
+!> \param nnp ...
+!> \param unit_nr ...
+!> \param file_is_new ...
+!> \date   2023-07-31
+!> \author Laura Duran
+! **************************************************************************************************
+   SUBROUTINE helium_nnp_print_energies(nnp, unit_nr, file_is_new)
+      TYPE(nnp_type), INTENT(INOUT)                      :: nnp
+      INTEGER, INTENT(IN)                                :: unit_nr
+      LOGICAL, INTENT(IN)                                :: file_is_new
+
+      CHARACTER(len=default_path_length)                 :: fmt_string
+      INTEGER                                            :: i
+      REAL(KIND=dp)                                      :: std
+
+      IF (file_is_new) THEN
+         WRITE (unit_nr, "(A1,1X,A20)", ADVANCE='no') "#", "NNP Average [a.u.],"
+         WRITE (unit_nr, "(A20)", ADVANCE='no') "NNP sigma [a.u.]"
+         DO i = 1, nnp%n_committee
+            WRITE (unit_nr, "(A17,I3)", ADVANCE='no') "NNP", i
+         END DO
+         WRITE (unit_nr, "(A)") ""
+      END IF
+
+      fmt_string = "(2X,2(F20.9))"
+      WRITE (fmt_string, "(A,I3,A)") "(2X", nnp%n_committee + 2, "(F20.9))"
+      std = SUM((SUM(nnp%atomic_energy, 1) - nnp%nnp_potential_energy)**2)
+      std = std/REAL(nnp%n_committee, dp)
+      std = SQRT(std)
+      WRITE (unit_nr, fmt_string) nnp%nnp_potential_energy, std, SUM(nnp%atomic_energy, 1)
+
+   END SUBROUTINE helium_nnp_print_energies
+
+! **************************************************************************************************
+!> \brief Print standard deviation sigma of NNP forces
+!> \param nnp ...
+!> \param unit_nr ...
+!> \param file_is_new ...
+!> \date   2023-07-31
+!> \author Laura Duran
+! **************************************************************************************************
+   SUBROUTINE helium_nnp_print_force_sigma(nnp, unit_nr, file_is_new)
+      TYPE(nnp_type), INTENT(INOUT)                      :: nnp
+      INTEGER, INTENT(IN)                                :: unit_nr
+      LOGICAL, INTENT(IN)                                :: file_is_new
+
+      INTEGER                                            :: i, ig, j
+      REAL(KIND=dp), DIMENSION(3)                        :: var
+
+      IF (unit_nr > 0) THEN
+         IF (file_is_new) THEN
+            WRITE (unit_nr, "(A,1X,A)") "#   NNP sigma of forces [a.u.]    x, y, z coordinates"
+         END IF
+
+         ig = 1
+         DO i = 1, nnp%num_atoms
+            IF (nnp%ele(i) == 'He') THEN
+               var = 0.0_dp
+               DO j = 1, nnp%n_committee
+                  var = var + (nnp%committee_forces(:, i, j) - nnp%nnp_forces(:, i))**2
+               END DO
+               WRITE (unit_nr, "(A4,1X,3E20.10)") nnp%ele(i), var
+            END IF
+            ig = ig + 1
+         END DO
+      END IF
+
+   END SUBROUTINE helium_nnp_print_force_sigma
+
+! **************************************************************************************************
+!> \brief Print structures with extrapolation warning
+!> \param nnp ...
+!> \param unit_nr ...
+!> \param ind_he ...
+!> \date   2023-10-11
+!> \author Harald Forbert (harald.forbert@rub.de)
+! **************************************************************************************************
+   SUBROUTINE helium_nnp_print_expol(nnp, unit_nr, ind_he)
+      TYPE(nnp_type), INTENT(INOUT)                      :: nnp
+      INTEGER, INTENT(IN)                                :: unit_nr, ind_he
+
+      CHARACTER(len=default_path_length)                 :: fmt_string
+      INTEGER                                            :: i
+      REAL(KIND=dp)                                      :: mass, unit_conv
+      REAL(KIND=dp), DIMENSION(3)                        :: com
+      TYPE(cell_type), POINTER                           :: cell
+
+      NULLIFY (cell)
+      CALL nnp_env_get(nnp_env=nnp, cell=cell)
+
+      nnp%expol = nnp%expol + 1
+      WRITE (unit_nr, *) nnp%num_atoms
+      WRITE (unit_nr, "(A,1X,I6)") "HELIUM-NNP extrapolation point N =", nnp%expol
+
+      ! move to COM of solute and wrap the box
+      ! coord not needed afterwards, therefore manipulation ok
+      com = 0.0_dp
+      mass = 0.0_dp
+      DO i = 1, nnp%num_atoms
+         IF (i == ind_he) CYCLE
+         CALL get_ptable_info(nnp%atoms(i), amass=unit_conv)
+         com(:) = com(:) + nnp%coord(:, i)*unit_conv
+         mass = mass + unit_conv
+      END DO
+      com(:) = com(:)/mass
+
+      DO i = 1, nnp%num_atoms
+         nnp%coord(:, i) = nnp%coord(:, i) - com(:)
+         nnp%coord(:, i) = pbc(nnp%coord(:, i), cell)
+      END DO
+
+      unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM("angstrom"))
+      fmt_string = "(A4,1X,3F20.10)"
+      DO i = 1, nnp%num_atoms
+         WRITE (unit_nr, fmt_string) &
+            nnp%atoms(i), &
+            nnp%coord(1, i)*unit_conv, &
+            nnp%coord(2, i)*unit_conv, &
+            nnp%coord(3, i)*unit_conv
+      END DO
+
+   END SUBROUTINE helium_nnp_print_expol
+
+END MODULE helium_nnp
diff --git a/src/motion/helium_sampling.F b/src/motion/helium_sampling.F
index da09c1593b..8a16283b3a 100644
--- a/src/motion/helium_sampling.F
+++ b/src/motion/helium_sampling.F
@@ -13,8 +13,12 @@
 MODULE helium_sampling
 
    USE cp_external_control,             ONLY: external_control
-   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
-                                              cp_logger_type
+   USE cp_log_handling,                 ONLY: cp_add_default_logger,&
+                                              cp_get_default_logger,&
+                                              cp_logger_create,&
+                                              cp_logger_release,&
+                                              cp_logger_type,&
+                                              cp_rm_default_logger
    USE cp_output_handling,              ONLY: cp_add_iter_level,&
                                               cp_iterate,&
                                               cp_rm_iter_level
@@ -188,7 +192,12 @@ CONTAINS
       TYPE(cp_logger_type), POINTER                      :: logger
 
       NULLIFY (logger)
-      logger => cp_get_default_logger()
+      IF (SIZE(helium_env) < 1) THEN
+         logger => cp_get_default_logger()
+      ELSE
+         CALL cp_logger_create(logger, para_env=helium_env(1)%comm, template_logger=cp_get_default_logger())
+         CALL cp_add_default_logger(logger)
+      END IF
 
       DO k = 1, SIZE(helium_env)
 
@@ -390,6 +399,11 @@ CONTAINS
          END IF
       END IF
 
+      IF (SIZE(helium_env) > 0) THEN
+         CALL cp_rm_default_logger()
+         CALL cp_logger_release(logger)
+      END IF
+
       RETURN
    END SUBROUTINE helium_sample
 
diff --git a/src/motion/helium_types.F b/src/motion/helium_types.F
index 52ea5de4bc..b1ee42f6bf 100644
--- a/src/motion/helium_types.F
+++ b/src/motion/helium_types.F
@@ -21,7 +21,8 @@ MODULE helium_types
    USE kinds,                           ONLY: default_string_length,&
                                               dp,&
                                               int_8
-   USE message_passing,                 ONLY: mp_comm_type
+   USE message_passing,                 ONLY: mp_para_env_type
+   USE nnp_environment_types,           ONLY: nnp_type
    USE parallel_rng_types,              ONLY: rng_stream_type
    USE splines_types,                   ONLY: spline_data_type
 #include "../base/base_uses.f90"
@@ -274,6 +275,9 @@ MODULE helium_types
 
       LOGICAL :: interaction_pot_scan = .FALSE.!< whether to perform solute-helium interaction scan
 
+      TYPE(nnp_type), POINTER :: nnp => NULL() !< neural network potential
+      REAL(KIND=dp), DIMENSION(:), POINTER :: nnp_sr_cut => NULL() !< hard core cutoff in addition to the nnp
+
       ! temporary arrays for optimization
       !
       INTEGER, DIMENSION(:), POINTER         :: itmp_atoms_1d => NULL()!< DIM(atoms) - same as permutation
@@ -295,7 +299,7 @@ MODULE helium_types
 ! ***************************************************************************
    TYPE helium_solvent_p_type
       TYPE(helium_solvent_type), POINTER   :: helium => NULL()
-      TYPE(mp_comm_type)                   :: comm = mp_comm_type()
+      TYPE(mp_para_env_type), POINTER      :: comm => NULL()
       INTEGER, DIMENSION(:), POINTER       :: env_all => NULL()
    END TYPE helium_solvent_p_type
 
diff --git a/src/motion/pint_methods.F b/src/motion/pint_methods.F
index e5aee78d3f..7351598aed 100644
--- a/src/motion/pint_methods.F
+++ b/src/motion/pint_methods.F
@@ -623,10 +623,12 @@ CONTAINS
       pint_env%beadwise_constraints = .FALSE.
       CALL section_vals_val_get(constraint_section, "PIMD_BEADWISE_CONSTRAINT", &
                                 l_val=pint_env%beadwise_constraints)
-      IF (pint_env%beadwise_constraints) THEN
-         CALL pint_write_line("Using beadwise constraints")
-      ELSE
-         CALL pint_write_line("Using centroid constraints")
+      IF (pint_env%simpar%constraint) THEN
+         IF (pint_env%beadwise_constraints) THEN
+            CALL pint_write_line("Using beadwise constraints")
+         ELSE
+            CALL pint_write_line("Using centroid constraints")
+         END IF
       END IF
 
       IF (explicit) THEN
diff --git a/src/nnp_acsf.F b/src/nnp_acsf.F
index ff4f5eafe1..cd74f1176e 100644
--- a/src/nnp_acsf.F
+++ b/src/nnp_acsf.F
@@ -1159,7 +1159,7 @@ CONTAINS
             rad = 0
             DO s = 1, nnp%n_rad(i)
                IF (nnp%rad(i)%ele(s) == nnp%rad(i)%symfgrp(j)%ele(1)) THEN
-                  IF (ABS(nnp%rad(i)%funccut(s) - nnp%rad(i)%symfgrp(j)%cutoff) < 1.0e-7_dp) THEN
+                  IF (ABS(nnp%rad(i)%funccut(s) - nnp%rad(i)%symfgrp(j)%cutoff) <= 1.0e-5_dp) THEN
                      rad = rad + 1
                      nnp%rad(i)%symfgrp(j)%symf(rad) = s
                   END IF
@@ -1174,7 +1174,7 @@ CONTAINS
                     nnp%ang(i)%ele2(s) == nnp%ang(i)%symfgrp(j)%ele(2)) .OR. &
                    (nnp%ang(i)%ele1(s) == nnp%ang(i)%symfgrp(j)%ele(2) .AND. &
                     nnp%ang(i)%ele2(s) == nnp%ang(i)%symfgrp(j)%ele(1))) THEN
-                  IF (ABS(nnp%ang(i)%funccut(s) - nnp%ang(i)%symfgrp(j)%cutoff) < 1.0e-7_dp) THEN
+                  IF (ABS(nnp%ang(i)%funccut(s) - nnp%ang(i)%symfgrp(j)%cutoff) <= 1.0e-5_dp) THEN
                      ang = ang + 1
                      nnp%ang(i)%symfgrp(j)%symf(ang) = s
                   END IF
@@ -1189,12 +1189,14 @@ CONTAINS
 !> \brief Write symmetry function information
 !> \param nnp ...
 !> \param para_env ...
+!> \param printtag ...
 !> \date   2020-10-10
 !> \author Christoph Schran (christoph.schran@rub.de)
 ! **************************************************************************************************
-   SUBROUTINE nnp_write_acsf(nnp, para_env)
+   SUBROUTINE nnp_write_acsf(nnp, para_env, printtag)
       TYPE(nnp_type), INTENT(INOUT)                      :: nnp
       TYPE(mp_para_env_type), POINTER                    :: para_env
+      CHARACTER(LEN=*), INTENT(IN)                       :: printtag
 
       CHARACTER(len=default_string_length)               :: my_label
       INTEGER                                            :: i, j, unit_nr
@@ -1203,7 +1205,7 @@ CONTAINS
       NULLIFY (logger)
       logger => cp_get_default_logger()
 
-      my_label = "NNP| "
+      my_label = TRIM(printtag)//"| "
       IF (para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger)
          WRITE (unit_nr, '(1X,A,1X,10(I2,1X))') TRIM(my_label)//" Activation functions:", nnp%actfnct(:)
@@ -1225,6 +1227,8 @@ CONTAINS
          END DO
       END IF
 
+      RETURN
+
    END SUBROUTINE nnp_write_acsf
 
 ! **************************************************************************************************
diff --git a/src/nnp_environment.F b/src/nnp_environment.F
index 38b5734d60..12d0244a70 100644
--- a/src/nnp_environment.F
+++ b/src/nnp_environment.F
@@ -72,6 +72,7 @@ MODULE nnp_environment
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment'
 
    PUBLIC :: nnp_init
+   PUBLIC :: nnp_init_model
 
 CONTAINS
 
@@ -229,7 +230,7 @@ CONTAINS
       CALL distribution_1d_release(local_particles)
       CALL distribution_1d_release(local_molecules)
 
-      CALL nnp_init_model(nnp_env=nnp_env)
+      CALL nnp_init_model(nnp_env=nnp_env, printtag="NNP")
 
       CALL timestop(handle)
 
@@ -238,11 +239,13 @@ CONTAINS
 ! **************************************************************************************************
 !> \brief Initialize the Neural Network Potential
 !> \param nnp_env ...
+!> \param printtag ...
 !> \date   2020-10-10
 !> \author Christoph Schran (christoph.schran@rub.de)
 ! **************************************************************************************************
-   SUBROUTINE nnp_init_model(nnp_env)
+   SUBROUTINE nnp_init_model(nnp_env, printtag)
       TYPE(nnp_type), INTENT(INOUT), POINTER             :: nnp_env
+      CHARACTER(LEN=*), INTENT(IN)                       :: printtag
 
       CHARACTER(len=*), PARAMETER                        :: routineN = 'nnp_init_model'
       INTEGER, PARAMETER                                 :: def_str_len = 256, &
@@ -274,7 +277,7 @@ CONTAINS
       IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger)
          WRITE (unit_nr, *) ""
-         WRITE (unit_nr, *) "NNP| Neural Network Potential Force Environment"
+         WRITE (unit_nr, *) TRIM(printtag)//"| Neural Network Potential Force Environment"
       END IF
 
       model_section => section_vals_get_subs_vals(nnp_env%nnp_input, "MODEL")
@@ -300,7 +303,7 @@ CONTAINS
 
       IF (logger%para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger)
-         WRITE (unit_nr, *) "NNP| Reading NNP input from file: ", TRIM(file_name)
+         WRITE (unit_nr, *) TRIM(printtag)//"| Reading NNP input from file: ", TRIM(file_name)
       END IF
 
       CALL parser_search_string(parser, "number_of_elements", .TRUE., found, line, &
@@ -308,7 +311,8 @@ CONTAINS
       IF (found) THEN
          READ (line, *) dummy, nnp_env%n_ele
       ELSE
-         CPABORT("NNP| number of elements missing in NNP_INPUT_FILE")
+         CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                       "| number of elements missing in NNP_INPUT_FILE")
       END IF
 
       CALL parser_search_string(parser, "scale_symmetry_functions_sigma", .TRUE., found, &
@@ -353,7 +357,8 @@ CONTAINS
       IF (found) THEN
          READ (line, *) dummy, nnp_env%cut_type
       ELSE
-         CPABORT("NNP| no cutoff type specified in NNP_INPUT_FILE")
+         CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                       "| no cutoff type specified in NNP_INPUT_FILE")
       END IF
 
       CALL parser_search_string(parser, "global_hidden_layers_short", .TRUE., found, line, &
@@ -361,7 +366,8 @@ CONTAINS
       IF (found) THEN
          READ (line, *) dummy, nnp_env%n_hlayer
       ELSE
-         CPABORT("NNP| number of hidden layers missing in NNP_INPUT_FILE")
+         CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                       "| number of hidden layers missing in NNP_INPUT_FILE")
       END IF
       nnp_env%n_layer = nnp_env%n_hlayer + 2
 
@@ -395,7 +401,8 @@ CONTAINS
                EXIT
             END IF
          ELSE
-            CPABORT("NNP| elements not specified in NNP_INPUT_FILE")
+            CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                          "| elements not specified in NNP_INPUT_FILE")
          END IF
       END DO
 
@@ -417,7 +424,8 @@ CONTAINS
                END DO
                IF (i == nele) EXIT
             ELSE
-               CPABORT("NNP| atom energies are not specified")
+               CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                             "| atom energies are not specified")
             END IF
          END DO
       END IF
@@ -427,7 +435,8 @@ CONTAINS
       IF (found) THEN
          READ (line, *) dummy, nnp_env%n_hnodes(:)
       ELSE
-         CPABORT("NNP| global_nodes_short not specified in NNP_INPUT_FILE")
+         CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                       "NNP| global_nodes_short not specified in NNP_INPUT_FILE")
       END IF
 
       CALL parser_search_string(parser, "global_activation_short", .TRUE., found, line, &
@@ -435,7 +444,8 @@ CONTAINS
       IF (found) THEN
          READ (line, *) dummy, cactfnct(:)
       ELSE
-         CPABORT("NNP| global_activation_short not specified in NNP_INPUT_FILE")
+         CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                       "| global_activation_short not specified in NNP_INPUT_FILE")
       END IF
 
       DO i = 1, nnp_env%n_hlayer + 1
@@ -459,7 +469,8 @@ CONTAINS
          CASE ("h")
             nnp_env%actfnct(i) = nnp_actfnct_quad
          CASE DEFAULT
-            CPABORT("NNP| Activation function unkown")
+            CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                          "| Activation function unkown")
          END SELECT
       END DO
 
@@ -483,13 +494,15 @@ CONTAINS
                   ELSE IF (symfnct_type .EQ. 3) THEN
                      nnp_env%n_ang(i) = nnp_env%n_ang(i) + 1
                   ELSE
-                     CPABORT("NNP| Symmetry function type not supported")
+                     CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                                   "| Symmetry function type not supported")
                   END IF
                END IF
             END DO
             first = .FALSE.
          ELSE
-            IF (first) CPABORT("NNP| no symfunction_short specified in NNP_INPUT_FILE")
+            IF (first) CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                                     "| no symfunction_short specified in NNP_INPUT_FILE")
             ! no additional symfnct found
             EXIT
          END IF
@@ -586,13 +599,15 @@ CONTAINS
                         nnp_env%max_cut = nnp_env%ang(i)%funccut(nnp_env%n_ang(i))
                      END IF
                   ELSE
-                     CPABORT("NNP| Symmetry function type not supported")
+                     CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                                   "| Symmetry function type not supported")
                   END IF
                END IF
             END DO
             first = .FALSE.
          ELSE
-            IF (first) CPABORT("NNP| no symfunction_short specified in NNP_INPUT_FILE")
+            IF (first) CALL cp_abort(__LOCATION__, TRIM(printtag)// &
+                                     "| no symfunction_short specified in NNP_INPUT_FILE")
             ! no additional symfnct found
             EXIT
          END IF
@@ -621,13 +636,13 @@ CONTAINS
 
       ! sort symmetry functions and output information
       CALL nnp_sort_acsf(nnp_env)
-      CALL nnp_write_acsf(nnp_env, logger%para_env)
-      CALL nnp_write_arc(nnp_env, logger%para_env)
+      CALL nnp_write_acsf(nnp_env, logger%para_env, printtag)
+      CALL nnp_write_arc(nnp_env, logger%para_env, printtag)
 
       ! read scaling information from file
       IF (nnp_env%scale_acsf .OR. nnp_env%center_acsf .OR. nnp_env%scale_sigma_acsf) THEN
          IF (logger%para_env%is_source()) THEN
-            WRITE (unit_nr, *) "NNP| Reading scaling information from file: ", TRIM(file_name)
+            WRITE (unit_nr, *) TRIM(printtag)//"| Reading scaling information from file: ", TRIM(file_name)
          END IF
          CALL section_vals_val_get(nnp_env%nnp_input, "SCALE_FILE_NAME", &
                                    c_val=file_name)
@@ -696,12 +711,12 @@ CONTAINS
       DO i_com = 1, nnp_env%n_committee
          CALL section_vals_val_get(model_section, "WEIGHTS", c_val=base_name, i_rep_section=i_com)
          IF (logger%para_env%is_source()) THEN
-            WRITE (unit_nr, *) "NNP| Initializing weights for model: ", i_com
+            WRITE (unit_nr, *) TRIM(printtag)//"| Initializing weights for model: ", i_com
          END IF
          DO i = 1, nnp_env%n_ele
             WRITE (file_name, '(A,I0.3,A)') TRIM(base_name)//".", nnp_env%nuc_ele(i), ".data"
             IF (logger%para_env%is_source()) THEN
-               WRITE (unit_nr, *) "NNP| Reading weights from file: ", TRIM(file_name)
+               WRITE (unit_nr, *) TRIM(printtag)//"| Reading weights from file: ", TRIM(file_name)
             END IF
             CALL parser_create(parser, file_name, para_env=logger%para_env)
             n_weight = 0
@@ -744,8 +759,11 @@ CONTAINS
       nnp_env%expol = 0
 
       ! Bias the standard deviation of committee disagreement
-      bias_section => section_vals_get_subs_vals(nnp_env%nnp_input, "BIAS")
-      CALL section_vals_get(bias_section, explicit=explicit)
+      NULLIFY (bias_section)
+      explicit = .FALSE.
+      !HELIUM NNP does atm not allow for bias (not even defined)
+      bias_section => section_vals_get_subs_vals(nnp_env%nnp_input, "BIAS", can_return_null=.TRUE.)
+      IF (ASSOCIATED(bias_section)) CALL section_vals_get(bias_section, explicit=explicit)
       nnp_env%bias = .FALSE.
       IF (explicit) THEN
          IF (nnp_env%n_committee > 1) THEN
@@ -768,7 +786,7 @@ CONTAINS
                END IF
                nnp_env%bias_e_avrg(:) = work
                IF (logger%para_env%is_source()) THEN
-                  WRITE (unit_nr, *) "NNP| Biasing is aligned by shifting the energy prediction of the C-NNP members"
+                  WRITE (unit_nr, *) TRIM(printtag)//"| Biasing is aligned by shifting the energy prediction of the C-NNP members"
                END IF
             END IF
          ELSE
@@ -777,7 +795,7 @@ CONTAINS
       END IF
 
       IF (logger%para_env%is_source()) THEN
-         WRITE (unit_nr, *) "NNP| NNP force environment initialized"
+         WRITE (unit_nr, *) TRIM(printtag)//"| NNP force environment initialized"
       END IF
 
       CALL timestop(handle)
diff --git a/src/nnp_environment_types.F b/src/nnp_environment_types.F
index 06e3cda2c9..5aacfa93bf 100644
--- a/src/nnp_environment_types.F
+++ b/src/nnp_environment_types.F
@@ -58,8 +58,7 @@ MODULE nnp_environment_types
    ! Public subroutines ***
    PUBLIC :: nnp_env_release, &
              nnp_env_set, &
-             nnp_env_get, &
-             nnp_env_create
+             nnp_env_get
 
    INTEGER, PARAMETER, PUBLIC :: &
       nnp_cut_cos = 1, &
@@ -82,8 +81,8 @@ MODULE nnp_environment_types
 !> \date   2020-10-10
 ! **************************************************************************************************
    TYPE nnp_type
-      TYPE(nnp_acsf_rad_type), DIMENSION(:), POINTER      :: rad ! DIM(n_ele)
-      TYPE(nnp_acsf_ang_type), DIMENSION(:), POINTER      :: ang ! DIM(n_ele)
+      TYPE(nnp_acsf_rad_type), DIMENSION(:), POINTER      :: rad => NULL() ! DIM(n_ele)
+      TYPE(nnp_acsf_ang_type), DIMENSION(:), POINTER      :: ang => NULL() ! DIM(n_ele)
       INTEGER, DIMENSION(:), ALLOCATABLE                  :: n_rad ! # radial symfnct for this element
       INTEGER, DIMENSION(:), ALLOCATABLE                  :: n_ang ! # angular symfnct for this element
       INTEGER                                             :: n_ele ! # elements
@@ -102,7 +101,7 @@ MODULE nnp_environment_types
       REAL(KIND=dp)                                       :: scmin !scale
       REAL(KIND=dp)                                       :: max_cut !largest cutoff
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)            :: atom_energies !DIM(n_ele)
-      TYPE(nnp_arc_type), POINTER, DIMENSION(:)           :: arc ! DIM(n_ele)
+      TYPE(nnp_arc_type), POINTER, DIMENSION(:)           :: arc => NULL() ! DIM(n_ele)
       INTEGER                                             :: n_committee
       INTEGER                                             :: n_hlayer
       INTEGER                                             :: n_layer
@@ -122,11 +121,12 @@ MODULE nnp_environment_types
          ALLOCATABLE, DIMENSION(:)                        :: atoms
       REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE         :: nnp_forces
       REAL(KIND=dp)                                       :: nnp_potential_energy
-      TYPE(cp_subsys_type), POINTER                       :: subsys
-      TYPE(section_vals_type), POINTER                    :: nnp_input, &
-                                                             force_env_input
-      TYPE(cell_type), POINTER                            :: cell_ref
-      LOGICAL                                             :: use_ref_cell
+      TYPE(cp_subsys_type), POINTER                       :: subsys => NULL()
+      TYPE(section_vals_type), POINTER                    :: nnp_input => NULL()
+      TYPE(section_vals_type), POINTER                    :: force_env_input => NULL()
+      TYPE(cell_type), POINTER                            :: cell => NULL()
+      TYPE(cell_type), POINTER                            :: cell_ref => NULL()
+      LOGICAL                                             :: use_ref_cell = .FALSE.
       ! bias
       LOGICAL                                             :: bias
       LOGICAL                                             :: bias_align
@@ -265,28 +265,6 @@ MODULE nnp_environment_types
 
 CONTAINS
 
-! **************************************************************************************************
-!> \brief Create data structure that holds all the information for neural
-!>        network potentials
-!> \param nnp_env ...
-!> \date   2020-10-10
-!> \author Christoph Schran (christoph.schran@rub.de)
-! **************************************************************************************************
-   SUBROUTINE nnp_env_create(nnp_env)
-      TYPE(nnp_type), INTENT(OUT)                        :: nnp_env
-
-      NULLIFY (nnp_env%rad)
-      NULLIFY (nnp_env%ang)
-      NULLIFY (nnp_env%arc)
-      NULLIFY (nnp_env%subsys)
-      NULLIFY (nnp_env%nnp_input)
-      NULLIFY (nnp_env%force_env_input)
-      NULLIFY (nnp_env%cell_ref)
-
-      nnp_env%use_ref_cell = .FALSE.
-
-   END SUBROUTINE nnp_env_create
-
 ! **************************************************************************************************
 !> \brief Release data structure that holds all the information for neural
 !>        network potentials
@@ -398,6 +376,9 @@ CONTAINS
       IF (ASSOCIATED(nnp_env%subsys)) THEN
          CALL cp_subsys_release(nnp_env%subsys)
       END IF
+      IF (ASSOCIATED(nnp_env%cell)) THEN
+         CALL cell_release(nnp_env%cell)
+      END IF
       IF (ASSOCIATED(nnp_env%cell_ref)) THEN
          CALL cell_release(nnp_env%cell_ref)
       END IF
@@ -466,6 +447,10 @@ CONTAINS
       END IF
       IF (PRESENT(nnp_forces)) nnp_forces = nnp_env%nnp_forces
 
+      ! note cell will be overwritten if subsys is associated
+      ! helium_env uses nnp without subsys
+      IF (PRESENT(cell)) cell => nnp_env%cell
+
       IF (PRESENT(subsys)) subsys => nnp_env%subsys
       IF (ASSOCIATED(nnp_env%subsys)) THEN
          CALL cp_subsys_get(nnp_env%subsys, &
@@ -503,6 +488,7 @@ CONTAINS
 !> \param local_molecules All molecules on this particular node
 !> \param nnp_input ...
 !> \param force_env_input Pointer to the force_env input section
+!> \param cell ...
 !> \param cell_ref The reference simulation cell
 !> \param use_ref_cell Logical which indicates if reference
 !>                      simulation cell is used
@@ -515,7 +501,7 @@ CONTAINS
    SUBROUTINE nnp_env_set(nnp_env, nnp_forces, subsys, &
                           atomic_kind_set, particle_set, local_particles, &
                           molecule_kind_set, molecule_set, local_molecules, &
-                          nnp_input, force_env_input, cell_ref, &
+                          nnp_input, force_env_input, cell, cell_ref, &
                           use_ref_cell, nnp_potential_energy)
 
       TYPE(nnp_type), INTENT(INOUT)                      :: nnp_env
@@ -532,7 +518,7 @@ CONTAINS
          POINTER                                         :: molecule_set
       TYPE(distribution_1d_type), OPTIONAL, POINTER      :: local_molecules
       TYPE(section_vals_type), OPTIONAL, POINTER         :: nnp_input, force_env_input
-      TYPE(cell_type), OPTIONAL, POINTER                 :: cell_ref
+      TYPE(cell_type), OPTIONAL, POINTER                 :: cell, cell_ref
       LOGICAL, INTENT(IN), OPTIONAL                      :: use_ref_cell
       REAL(KIND=dp), INTENT(IN), OPTIONAL                :: nnp_potential_energy
 
@@ -554,6 +540,16 @@ CONTAINS
          END IF
          nnp_env%subsys => subsys
       END IF
+      IF (PRESENT(cell)) THEN
+         IF (ASSOCIATED(cell)) THEN
+            CALL cell_retain(cell)
+            CALL cell_release(nnp_env%cell)
+            nnp_env%cell => cell
+         END IF
+         IF (ASSOCIATED(nnp_env%subsys)) THEN
+            CALL cp_subsys_set(nnp_env%subsys, cell=cell)
+         END IF
+      END IF
       IF (PRESENT(atomic_kind_set)) THEN
          CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set)
          CALL cp_subsys_set(nnp_env%subsys, atomic_kinds=atomic_kinds)
diff --git a/src/nnp_model.F b/src/nnp_model.F
index 3f7635b8fd..7e14022fcc 100644
--- a/src/nnp_model.F
+++ b/src/nnp_model.F
@@ -41,10 +41,12 @@ CONTAINS
 !> \brief Write neural network architecture information
 !> \param nnp ...
 !> \param para_env ...
+!> \param printtag ...
 ! **************************************************************************************************
-   SUBROUTINE nnp_write_arc(nnp, para_env)
+   SUBROUTINE nnp_write_arc(nnp, para_env, printtag)
       TYPE(nnp_type), INTENT(IN)                         :: nnp
       TYPE(mp_para_env_type), INTENT(IN)                 :: para_env
+      CHARACTER(LEN=*), INTENT(IN)                       :: printtag
 
       CHARACTER(len=default_string_length)               :: my_label
       INTEGER                                            :: i, j, unit_nr
@@ -53,7 +55,7 @@ CONTAINS
       NULLIFY (logger)
       logger => cp_get_default_logger()
 
-      my_label = "NNP| "
+      my_label = TRIM(printtag)//"| "
       IF (para_env%is_source()) THEN
          unit_nr = cp_logger_get_default_unit_nr(logger)
          DO i = 1, nnp%n_ele
@@ -66,6 +68,8 @@ CONTAINS
          END DO
       END IF
 
+      RETURN
+
    END SUBROUTINE nnp_write_arc
 
 ! **************************************************************************************************
diff --git a/src/start/input_cp2k_motion.F b/src/start/input_cp2k_motion.F
index 7c1ecb694b..3b381796df 100644
--- a/src/start/input_cp2k_motion.F
+++ b/src/start/input_cp2k_motion.F
@@ -36,7 +36,7 @@ MODULE input_cp2k_motion
       helium_cell_shape_octahedron, helium_forces_average, helium_forces_last, &
       helium_mdist_exponential, helium_mdist_gaussian, helium_mdist_linear, &
       helium_mdist_quadratic, helium_mdist_singlev, helium_mdist_uniform, &
-      helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, &
+      helium_sampling_ceperley, helium_sampling_worm, helium_solute_intpot_mwater, helium_solute_intpot_nnp, &
       helium_solute_intpot_none, integrate_exact, integrate_numeric, ls_2pnt, ls_3pnt, ls_fit, &
       ls_gold, ls_none, matrix_init_cholesky, matrix_init_diagonal, numerical, perm_cycle, &
       perm_plain, propagator_pimd, propagator_rpmd, propagator_cmd, transformation_normal, transformation_stage
@@ -61,7 +61,8 @@ MODULE input_cp2k_motion
                                   section_type
    USE input_val_types, ONLY: integer_t, &
                               logical_t, &
-                              real_t
+                              real_t, &
+                              char_t
    USE kinds, ONLY: dp
    USE string_utilities, ONLY: s2a
 #include "../base/base_uses.f90"
@@ -2108,7 +2109,7 @@ CONTAINS
       CALL section_create(section, __LOCATION__, name="HELIUM", &
                           description="The section that controls optional helium solvent"// &
                           " environment (highly experimental, not for general use yet)", &
-                          n_keywords=31, n_subsections=9, repeats=.FALSE.)
+                          n_keywords=31, n_subsections=11, repeats=.FALSE.)
 
       NULLIFY (keyword)
       CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
@@ -2156,15 +2157,17 @@ CONTAINS
 
       CALL keyword_create(keyword, __LOCATION__, name="SOLUTE_INTERACTION", &
                           description="Interaction potential between helium and the solute", &
-                          usage="SOLUTE_INTERACTION (NONE | MWATER)", &
+                          usage="SOLUTE_INTERACTION (NONE | MWATER | NNP)", &
                           default_i_val=helium_solute_intpot_none, &
-                          enum_c_vals=s2a("NONE", "MWATER"), &
+                          enum_c_vals=s2a("NONE", "MWATER", "NNP"), &
                           enum_i_vals=(/ &
                           helium_solute_intpot_none, &
-                          helium_solute_intpot_mwater/), &
+                          helium_solute_intpot_mwater, &
+                          helium_solute_intpot_nnp/), &
                           enum_desc=s2a( &
                           "No interaction with solute", &
-                          "Test interaction with wrong Water"))
+                          "Test interaction with wrong Water", &
+                          "Interaction with NNP"))
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
@@ -2229,6 +2232,101 @@ CONTAINS
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      ! Helium-solute interaction NNP
+      NULLIFY (subsection)
+      CALL section_create(subsection, __LOCATION__, name="NNP", &
+                          description="This section contains all information to run an helium-solute "// &
+                          "interaction Neural Network Potential (NNP) calculation.", &
+                          n_keywords=2, n_subsections=3, repeats=.FALSE.)
+
+      CALL keyword_create(keyword, __LOCATION__, name="NNP_INPUT_FILE_NAME", &
+                          description="File containing the input information for the setup "// &
+                          "of the NNP (n2p2/RuNNer format). ", &
+                          repeats=.FALSE., default_lc_val="input.nn")
+      CALL section_add_keyword(subsection, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="SCALE_FILE_NAME", &
+                          description="File containing the scaling information for the symmetry "// &
+                          "functions of the NNP. ", &
+                          repeats=.FALSE., default_lc_val="scaling.data")
+      CALL section_add_keyword(subsection, keyword)
+      CALL keyword_release(keyword)
+
+      NULLIFY (subsubsection)
+      CALL section_create(subsubsection, __LOCATION__, name="SR_CUTOFF", &
+                          description="Section for failsafe short range cutoffs for the NNPs, "// &
+                          "if the distance between solvent and specified solute element becomes "// &
+                          "smaller than the given cutoff, an artifical repulsive potential is "// &
+                          "introduced. Note this is only meant to prevent such configurations, "// &
+                          "not to physically sample them.", &
+                          n_keywords=2, n_subsections=0, repeats=.TRUE.)
+
+      CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", &
+                          description="Solute element for which the short range cutoff is in effect", &
+                          repeats=.FALSE., default_c_val="none")
+      CALL section_add_keyword(subsubsection, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
+                          description="Short range cutoff in Angstrom, below this cutoff, the energy "// &
+                          "is replaced by a sizable positive value plus a 1/r**2 term to guide particles "// &
+                          "away from each other.", &
+                          default_r_val=cp_unit_to_cp2k(0.0_dp, "angstrom"), &
+                          repeats=.FALSE., type_of_var=real_t, unit_str="angstrom")
+      CALL section_add_keyword(subsubsection, keyword)
+      CALL keyword_release(keyword)
+      CALL section_add_subsection(subsection, subsubsection)
+      CALL section_release(subsubsection)
+
+      NULLIFY (subsubsection)
+      CALL section_create(subsubsection, __LOCATION__, name="MODEL", &
+                          description="Section for a single NNP model. If this section is repeated, "// &
+                          "a committee model (C-NNP)is used where the NNP members share the same "// &
+                          "symmetry functions. ", &
+                          n_keywords=1, n_subsections=0, repeats=.TRUE.)
+
+      CALL keyword_create(keyword, __LOCATION__, name="WEIGHTS", &
+                          description="File containing the weights for the artificial neural "// &
+                          "networks of the NNP. The specified name is extended by .XXX.data ", &
+                          repeats=.FALSE., default_lc_val="weights")
+      CALL section_add_keyword(subsubsection, keyword)
+      CALL keyword_release(keyword)
+      CALL section_add_subsection(subsection, subsubsection)
+      CALL section_release(subsubsection)
+
+      ! Create the PRINT subsection
+      NULLIFY (subsubsection)
+      CALL section_create(subsubsection, __LOCATION__, name="PRINT", &
+                          description="Section of possible print options in NNP code.", &
+                          n_keywords=0, n_subsections=3, repeats=.FALSE.)
+      NULLIFY (print_key, keyword)
+
+      CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES", &
+                                       description="Controls the printing of the NNP energies.", &
+                                       print_level=medium_print_level, common_iter_levels=1)
+      CALL section_add_subsection(subsubsection, print_key)
+      CALL section_release(print_key)
+
+      CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_SIGMA", &
+                                       description="Controls the printing of the STD per atom of the NNP forces.", &
+                                       print_level=medium_print_level, common_iter_levels=1)
+      CALL section_add_subsection(subsubsection, print_key)
+      CALL section_release(print_key)
+
+      CALL cp_print_key_section_create(print_key, __LOCATION__, "EXTRAPOLATION", &
+                                       description="If activated, output structures with extrapolation "// &
+                                       "warning in xyz-format", &
+                                       print_level=medium_print_level, common_iter_levels=1)
+      CALL section_add_subsection(subsubsection, print_key)
+      CALL section_release(print_key)
+      CALL section_add_subsection(subsection, subsubsection)
+      CALL section_release(subsubsection)
+
+      CALL section_add_subsection(section, subsection)
+      CALL section_release(subsection) ! release NNP subsection
+
+      ! Ceperley's sampling algorithm
       NULLIFY (subsection)
       CALL section_create(subsection, __LOCATION__, name="CEPERLEY", &
                           description="Enables sampling with Ceperley's algorithm", &
diff --git a/tests/Pimd/regtest-2/TEST_FILES b/tests/Pimd/regtest-2/TEST_FILES
index 41c9119f02..505d0e6680 100644
--- a/tests/Pimd/regtest-2/TEST_FILES
+++ b/tests/Pimd/regtest-2/TEST_FILES
@@ -16,4 +16,5 @@ he32_only_worm.inp                                    40      1e-11        3.284
 he32_only_worm_restart.inp                            40      1e-11        3.1056893819001927E-004
 water-in-helium-worm.inp                               9      1e-11       -4.2435303435780906E-004
 water-in-helium-striding.inp                           9      1e-11        9.2149634888323367E-002
+water_in_helium_nnp.inp                                9      1e-11              0.188542848154504
 #EOF
diff --git a/tests/Pimd/regtest-2/input.nn b/tests/Pimd/regtest-2/input.nn
new file mode 100644
index 0000000000..dcf6c4f50e
--- /dev/null
+++ b/tests/Pimd/regtest-2/input.nn
@@ -0,0 +1,88 @@
+number_of_elements 3
+elements O H He
+global_hidden_layers_short 2
+global_nodes_short 25 25
+global_activation_short t t l
+cutoff_type 1
+
+# radial H H
+symfunction_short H 2 H 0.00000 0.0 6.000  ! eta rshift funccutoff
+symfunction_short H 2 H 0.01284 0.0 6.000  ! eta rshift funccutoff
+symfunction_short H 2 H 0.04711 0.0 6.000  ! eta rshift funccutoff
+symfunction_short H 2 H 0.11421 0.0 6.000  ! eta rshift funccutoff
+symfunction_short H 2 H 0.38554 0.0 6.000  ! eta rshift funccutoff
+symfunction_short H 2 H 1.14214 0.0 6.000  ! eta rshift funccutoff
+
+# radial H O / O H
+symfunction_short H 2 O 0.00000 0.0 4.000  ! eta rshift funccutoff
+symfunction_short H 2 O 0.01284 0.0 4.000  ! eta rshift funccutoff
+symfunction_short H 2 O 0.04711 0.0 4.000  ! eta rshift funccutoff
+symfunction_short H 2 O 0.11421 0.0 4.000  ! eta rshift funccutoff
+symfunction_short H 2 O 0.38554 0.0 4.000  ! eta rshift funccutoff
+symfunction_short H 2 O 1.14214 0.0 4.000  ! eta rshift funccutoff
+
+symfunction_short O 2 H 0.00000 0.0 4.000  ! eta rshift funccutoff
+symfunction_short O 2 H 0.01284 0.0 4.000  ! eta rshift funccutoff
+symfunction_short O 2 H 0.04711 0.0 4.000  ! eta rshift funccutoff
+symfunction_short O 2 H 0.11421 0.0 4.000  ! eta rshift funccutoff
+symfunction_short O 2 H 0.38554 0.0 4.000  ! eta rshift funccutoff
+symfunction_short O 2 H 1.14214 0.0 4.000  ! eta rshift funccutoff
+#
+# radial H He / He H
+symfunction_short H 2 He 0.00000 0.0 22.000  ! eta rshift funccutoff
+symfunction_short H 2 He 0.01284 0.0 22.000  ! eta rshift funccutoff
+symfunction_short H 2 He 0.04711 0.0 22.000  ! eta rshift funccutoff
+symfunction_short H 2 He 0.11421 0.0 22.000  ! eta rshift funccutoff
+symfunction_short H 2 He 0.38554 0.0 22.000  ! eta rshift funccutoff
+#
+symfunction_short He 2 H 0.00000 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 H 0.01284 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 H 0.04711 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 H 0.11421 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 H 0.38554 0.0 22.000  ! eta rshift funccutoff
+#
+# radial O He / He O
+symfunction_short O 2 He 0.00000 0.0 22.000  ! eta rshift funccutoff
+symfunction_short O 2 He 0.01284 0.0 22.000  ! eta rshift funccutoff
+symfunction_short O 2 He 0.04711 0.0 22.000  ! eta rshift funccutoff
+symfunction_short O 2 He 0.11421 0.0 22.000  ! eta rshift funccutoff
+symfunction_short O 2 He 0.38554 0.0 22.000  ! eta rshift funccutoff
+#
+symfunction_short He 2 O 0.00000 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 O 0.01284 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 O 0.04711 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 O 0.11421 0.0 22.000  ! eta rshift funccutoff
+symfunction_short He 2 O 0.38554 0.0 22.000  ! eta rshift funccutoff
+#
+# angular
+symfunction_short H 3 H He 0.0 1.0 2.0    22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short H 3 H He 0.0 1.0 16.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short H 3 H He 0.0 -1.0 2.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short H 3 H He 0.0 -1.0 16.0  22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+symfunction_short O 3 H H 0.0 1.0 2.0    6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short O 3 H H 0.0 -1.0 2.0   6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short O 3 H H 0.0 -1.0 16.0  6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+symfunction_short O 3 He H 0.0 1.0 2.0    22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short O 3 He H 0.0 1.0 16.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short O 3 He H 0.0 -1.0 2.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short O 3 He H 0.0 -1.0 16.0  22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+symfunction_short H 3 O H 0.0 1.0 2.0    6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short H 3 O H 0.0 1.0 16.0   6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short H 3 O H 0.0 -1.0 2.0   6.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+
+symfunction_short He 3 O H 0.0 1.0 2.0    22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short He 3 O H 0.0 1.0 16.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short He 3 O H 0.0 -1.0 2.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+
+symfunction_short He 3 H H 0.0 1.0 2.0    22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short He 3 H H 0.0 1.0 16.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+symfunction_short He 3 H H 0.0 -1.0 2.0   22.00000     ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff
+
+scale_symmetry_functions
+center_symmetry_functions
+#normalize_nodes
diff --git a/tests/Pimd/regtest-2/scaling.data b/tests/Pimd/regtest-2/scaling.data
new file mode 100644
index 0000000000..34840807dd
--- /dev/null
+++ b/tests/Pimd/regtest-2/scaling.data
@@ -0,0 +1,59 @@
+   1    1        0.056817790       0.750692450       0.535422570
+   1    2        0.049035400       0.733801881       0.511770326
+   1    3        0.033094917       0.690558470       0.453923969
+   1    4        0.015326365       0.613129380       0.359844582
+   1    5        0.000681635       0.379056130       0.145144367
+   1    6        0.000000116       0.099158979       0.014140815
+   1    7        0.303742678       1.374101777       0.950667957
+   1    8        0.235810207       1.287115579       0.845399854
+   1    9        0.120225731       1.081696249       0.620860609
+   1   10        0.032412417       0.771739614       0.345340187
+   1   11        0.000162353       0.213805507       0.039411695
+   1   12        0.000000000       0.011145065       0.000284075
+   1   13        0.000000000       0.971823088       0.674142370
+   1   14        0.000000000       0.904632499       0.448357163
+   1   15        0.000000000       0.747181452       0.200857852
+   1   16        0.000000000       0.513834679       0.067521608
+   1   17        0.000000000       0.113060914       0.004983123
+   1   18        0.000173036       0.089741938       0.014016891
+   1   19        0.159049241       1.528033231       0.924189394
+   1   20        0.021928251       0.741271301       0.264708443
+   1   21        0.000000000       2.966883486       0.538884027
+   1   22        0.000000000       2.907583844       0.942197930
+   1   23        0.000000000       2.010270751       0.098215870
+   1   24        0.000000000       1.984445110       0.269188161
+   2    1        0.000000000       2.840136700       2.022427109
+   2    2        0.000000000       0.925422032       0.681974012
+   2    3        0.000000000       2.479841745       1.345071490
+   2    4        0.000000000       0.763221458       0.458412591
+   2    5        0.000000000       1.737259739       0.602573557
+   2    6        0.000000000       0.456334883       0.193352815
+   2    7        0.000000000       0.979460492       0.202564825
+   2    8        0.000000000       0.166699990       0.045058226
+   2    9        0.000000000       0.179451002       0.014949368
+   2   10        0.000000000       0.002840834       0.000295471
+   2   11        0.000000000       0.269412607       0.019135491
+   2   12        0.000000000       0.039142871       0.003080234
+   2   13        0.000000000       4.553843569       2.800523813
+   2   14        0.000000000       4.827097878       3.161841792
+   2   15        0.000000000       3.450986149       1.434508332
+   2   16        0.000000000       4.185789633       2.325371247
+   3    1        0.904224152       2.066881809       1.606267709
+   3    2        0.833469552       2.007545008       1.535310978
+   3    3        0.670584553       1.857396706       1.361771907
+   3    4        0.438119010       1.595201594       1.079533747
+   3    5        0.078461817       0.862496097       0.435433102
+   3    6        0.000656033       0.155828033       0.042422445
+   3    7        0.000000000       0.925422032       0.681974012
+   3    8        0.000000000       0.763221458       0.458412591
+   3    9        0.000000000       0.456334883       0.193352815
+   3   10        0.000000000       0.166699990       0.045058226
+   3   11        0.000000000       0.002840834       0.000295471
+   3   12        0.226700653       1.450755585       0.737233133
+   3   13        0.026515912       0.630416258       0.242989934
+   3   14        0.000024620       0.427149376       0.024691249
+   3   15        0.000000000       2.773800494       0.993854746
+   3   16        0.000000000       3.196696257       1.300572740
+   3   17        0.000000000       1.553136834       0.176102454
+   3   18        0.000000000       1.767843771       0.364970085
+       -0.0022195411        0.0037903600
diff --git a/tests/Pimd/regtest-2/water_in_helium_nnp.inp b/tests/Pimd/regtest-2/water_in_helium_nnp.inp
new file mode 100644
index 0000000000..17732eb558
--- /dev/null
+++ b/tests/Pimd/regtest-2/water_in_helium_nnp.inp
@@ -0,0 +1,104 @@
+&GLOBAL
+  PROJECT_NAME               pwater-in-helium
+  RUN_TYPE                   PINT
+  PRINT_LEVEL                low
+&END GLOBAL
+
+&MOTION
+  &PINT
+    P                        16
+    PROC_PER_REPLICA         1
+    NUM_STEPS                5
+    DT                       0.5
+    NRESPA                   1
+    PROPAGATOR               RPMD
+    HARM_INT                 EXACT
+    TEMP                     7.5
+    T_TOL                    0.0
+    TRANSFORMATION           NORMAL
+    &PILE
+    &END PILE
+    &HELIUM
+      SOLUTE_INTERACTION     NNP
+      POTENTIAL_FILE_NAME    lj-test-pot.dat
+      COORD_INIT_TEMP        -1
+      GET_FORCES             LAST
+      NATOMS                20
+      NBEADS                16
+      NUM_ENV                1
+      INOROT                80
+      IROT                1000
+      PERIODIC               F
+      CELL_SHAPE             OCTAHEDRON
+      SAMPLING_METHOD        WORM
+      DROPLET_RADIUS        20
+      &WORM
+         CENTROID_DRMAX       0.2
+         STAGING_L            5
+         ALLOW_OPEN           T
+         OPEN_CLOSE_SCALE     100.0
+         SHOW_STATISTICS      T
+         CENTROID_WEIGHT      5
+         STAGING_WEIGHT       10
+         OPEN_CLOSE_WEIGHT    20
+         HEAD_TAIL_WEIGHT     10
+         CRAWL_WEIGHT         10
+         CRAWL_REPETITION     2
+         SWAP_WEIGHT          100
+       &END WORM
+       &NNP
+         NNP_INPUT_FILE_NAME   ./input.nn
+         SCALE_FILE_NAME       ./scaling.data
+         &MODEL
+           WEIGHTS             ./weights
+         &END MODEL
+         &SR_CUTOFF
+            ELEMENT H
+            RADIUS 1.25
+         &END SR_CUTOFF
+         &SR_CUTOFF
+            ELEMENT O
+            RADIUS 2.05
+         &END SR_CUTOFF
+!         &PRINT
+!           &EXTRAPOLATION
+!           &END EXTRAPOLATION
+!         &END PRINT
+       &END NNP
+    &END HELIUM
+  &END PINT
+&END MOTION
+
+&FORCE_EVAL
+  METHOD  FIST
+  &MM
+    &POISSON
+      &EWALD
+        GMAX 25
+      &END EWALD
+    &END POISSON
+    &FORCEFIELD
+      PARM_FILE_NAME         ../../Fist/sample_pot/water.pot
+      PARMTYPE               CHM
+      &CHARGE
+        ATOM    OT
+        CHARGE -0.8476
+      &END CHARGE
+      &CHARGE
+        ATOM    HT
+        CHARGE  0.4238
+      &END CHARGE
+    &END FORCEFIELD
+  &END MM
+  &SUBSYS
+    &CELL
+      ABC  8.0 8.0 8.0
+      PERIODIC  NONE
+    &END CELL
+    &TOPOLOGY
+      COORD_FILE_NAME        ../../Fist/sample_pdb/water_1.pdb
+      COORD_FILE_FORMAT      PDB
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
+
diff --git a/tests/Pimd/regtest-2/weights.001.data b/tests/Pimd/regtest-2/weights.001.data
new file mode 100644
index 0000000000..05408ee2f3
--- /dev/null
+++ b/tests/Pimd/regtest-2/weights.001.data
@@ -0,0 +1,1301 @@
+      0.9060148261
+     -3.3151924806
+     -0.2434705206
+      0.2081377856
+     -1.0695092540
+     -1.6081372120
+      3.0359799810
+     -3.5020890563
+      0.0485078428
+      0.8992477168
+      1.3796316946
+      0.4182046745
+     -0.6710684853
+     -1.1806909854
+     -0.3002130055
+     -0.4406986438
+      0.7095645070
+     -3.0635571614
+     -1.7759598812
+      2.2212727853
+      2.9999318026
+     -2.1344327130
+      0.8561185365
+     -0.4770219643
+      1.0522498731
+      0.9088401080
+     -1.6819737897
+     -0.7420403220
+      1.0572311401
+     -0.4569166102
+     -0.6521236939
+      2.1309900394
+     -1.1856248521
+     -0.8761605359
+      0.2313332848
+      0.6720932669
+     -0.4690604256
+     -0.1814550052
+     -0.3799666015
+     -0.0732037283
+      0.4446521726
+      1.2419866177
+     -0.3344275993
+     -0.9172561025
+      1.8285972815
+      1.2202681742
+     -0.9252110679
+     -0.4398168414
+     -0.5057676949
+      1.8660952798
+     -0.2676693465
+      2.0569312381
+      0.8741706961
+      0.9419943351
+      0.8978867043
+      0.6541350345
+     -1.4780340029
+      1.7006439711
+     -0.6184963269
+     -0.5199192282
+     -0.4242004615
+     -0.6983185633
+      1.1527259144
+      1.2515341172
+      1.3701714343
+     -0.1309557737
+      0.3348529555
+      0.5688789957
+      1.0228631733
+     -0.3274399009
+     -0.6257322936
+      2.2628410243
+     -1.4946688803
+      0.4900435523
+     -0.3797252011
+     -1.6554372553
+      3.8265505885
+      0.8424220729
+      0.4945535447
+      1.4939470112
+      3.5136052142
+     -2.8204097801
+      3.8048287736
+      0.5138592865
+      0.0199643268
+     -1.5890730984
+      1.7353630083
+      0.1014583873
+      2.2590937587
+      1.0827167145
+      0.5759934790
+     -0.1952901655
+      4.1926927598
+      2.1259343897
+     -3.7351548247
+     -5.8740363282
+      2.8723012896
+     -1.1639883403
+      0.0544131933
+     -1.9003884786
+      0.9226451041
+     -2.5244304548
+     -2.4245692237
+      0.1709412272
+      0.5559748044
+     -1.5824644992
+      1.1556426766
+     -1.5726938658
+     -0.8714936101
+     -0.0326988353
+      0.3811275400
+     -0.9745030182
+     -0.8794835151
+      0.8759603411
+     -1.0294455656
+     -0.7059309692
+      0.0009402616
+     -2.4430904665
+     -0.2305008176
+      0.4822488115
+      2.5956003261
+     -2.0303477254
+      0.8821125776
+      2.1817207129
+      0.0657657280
+     -0.3081893872
+      0.3432387914
+      1.3918661213
+      0.0220583799
+     -0.7102766206
+      0.5178960442
+     -0.3716861798
+      0.1852420912
+      0.5138473026
+      0.1774408792
+      0.5237914329
+      0.0827044968
+      0.1261314952
+     -0.6031814856
+     -0.1117644674
+      0.1912964598
+     -0.2085158002
+     -0.1969269812
+     -0.5888709495
+     -0.0991413608
+     -0.2814024124
+      0.4178578121
+     -0.4282581230
+     -1.0761109576
+      0.0340910863
+     -0.1495355416
+     -0.0690654413
+     -0.9216480090
+      1.9776421900
+     -0.7074927879
+      0.0800551537
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+     -0.2887510287
+      2.3336152131
+     -4.2089802524
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+      0.2699996619
+     -2.3366367917
+     -4.1045832311
+      1.2743030530
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+     -0.7696751702
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+     -2.1134122910
+      0.4888473332
+     -1.1111409203
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+     -0.4363621464
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+     -0.6833880546
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+     -0.3136355254
+     -1.2015869131
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+     -1.1108111875
+      0.2065718130
+     -0.1000469894
+      1.1334483696
+     -0.4192428438
+      0.2461687039
+      0.0889425108
+     -0.5892268300
+      3.3772231797
+     -0.2636458412
+      2.4494451109
+      0.1024586250
+     -1.7819367502
+      0.5288420116
+     -2.8797441597
+      2.1031823279
+     -0.3055171100
+     -0.5597629343
+     -0.7871420520
+      1.0517191997
+      1.2771895080
+     -1.3533473690
+     -0.5155314666
+     -0.0507639801
+      0.7184660317
+     -2.8019409732
+     -1.5606360934
+      5.0392165928
+     -1.2738738177
+     -2.5229227509
+      1.6665281138
+      0.5565879963
+      2.0721709648
+     -3.7232261278
+     -0.8799195144
+     -2.8143860571
+     -1.8403379532
+      1.7853051424
+     -0.2220379604
+     -0.7858444921
+      0.5108252816
+     -2.7597357144
+     -0.4319001913
+     -1.4081699156
+     -0.1187125597
+      2.0206596418
+     -0.0023294091
+      1.4953511727
+      1.6198929486
+     -1.6490288118
+      2.2609593116
+      1.4643522920
+      1.9313066665
+     -1.7590696677
+     -0.0675502008
+      2.9703679736
+     -0.6565152073
+     -0.9669340307
+      1.4688400837
+      1.0538576740
+      0.8661247853
+      0.8892257804
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diff --git a/tests/Pimd/regtest-2/weights.002.data b/tests/Pimd/regtest-2/weights.002.data
new file mode 100644
index 0000000000..5f937f539e
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diff --git a/tests/Pimd/regtest-2/weights.008.data b/tests/Pimd/regtest-2/weights.008.data
new file mode 100644
index 0000000000..3169dad9ac
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