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Use fixed standardized units for MACE

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xysun25 2026-07-20 17:00:54 +02:00
parent 05f9380e70
commit 65fc5fa10c
4 changed files with 16 additions and 43 deletions
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6
docs/methods/machine_learning/mace.md
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@ -22,7 +22,6 @@ python create_cp2k_model.py my_mace.model --dtype float64
```
This conversion only needs to be performed once on a machine with both `torch` and `mace` installed.
The resulting `*.pth` file uses the same tensor and metadata format as the NequIP interface (inputs
`pos`, `edge_index`, `edge_cell_shift`, `cell`, `atom_types`; outputs `atomic_energy`, `forces`,
`virial`) and embeds the metadata (`num_types`, `r_max`, `type_names`, `model_dtype`) that CP2K
@ -40,9 +39,6 @@ section within the `&NONBONDED` forcefield parameters:
&MACE
ATOMS Cu
POT_FILE_NAME MACE/my_mace.model-cp2k.pth
UNIT_ENERGY eV
UNIT_FORCES eV*angstrom^-1
UNIT_LENGTH angstrom
&END MACE
&END NONBONDED
&END FORCEFIELD
@ -52,8 +48,6 @@ section within the `&NONBONDED` forcefield parameters:
mapping to the model type list must be consistent with the coordinates in `&COORDS`/`&TOPOLOGY`.
- [POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.MACE.POT_FILE_NAME): path to the
exported MACE model.
- **`UNIT_*`**: define the units of the model's internal lengths, energies, and forces (standard
MACE models use eV / Angstrom).
MACE is a message-passing model with a non-local receptive field. As with NequIP, the interface
evaluates the full system on every MPI rank and divides the energy, forces, and virial by the number

19
src/force_fields_input.F
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@ -135,9 +135,11 @@ CONTAINS
SELECT CASE (ff_type%ff_type)
CASE (do_ff_charmm, do_ff_amber, do_ff_g96, do_ff_g87)
CALL section_vals_val_get(ff_section, "PARM_FILE_NAME", c_val=ff_type%ff_file_name)
IF (TRIM(ff_type%ff_file_name) == "") THEN
CPABORT("Force Field Parameter's filename is empty! Please check your input file.")
END IF
CASE (do_ff_undef)
! Do Nothing
CASE DEFAULT
@ -554,6 +556,7 @@ CONTAINS
ipbv%a(15) = 12917180227.21_dp
ELSE IF (((at1(1:1) == 'O') .AND. (at2(1:1) == 'H')) .OR. &
((at1(1:1) == 'H') .AND. (at2(1:1) == 'O'))) THEN
ipbv%rcore = 2.95_dp ! a.u.
ipbv%m = -0.004025691139759147_dp ! Hartree/a.u.
@ -615,6 +618,7 @@ CONTAINS
ft%d = cp_unit_to_cp2k(0.499_dp, "eV*angstrom^8")
ELSE IF (((at1(1:2) == 'NA') .AND. (at2(1:2) == 'CL')) .OR. &
((at1(1:2) == 'CL') .AND. (at2(1:2) == 'NA'))) THEN
ft%a = cp_unit_to_cp2k(1256.31_dp, "eV")
ft%c = cp_unit_to_cp2k(7.00_dp, "eV*angstrom^6")
ft%d = cp_unit_to_cp2k(8.676_dp, "eV*angstrom^8")
@ -851,8 +855,7 @@ CONTAINS
TYPE(section_vals_type), POINTER :: section
INTEGER, INTENT(IN) :: start
CHARACTER(LEN=default_string_length) :: pot_file_name, unit_energy, unit_forces, &
unit_length
CHARACTER(LEN=default_string_length) :: pot_file_name
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: atm_names
INTEGER :: isec, jsec, n_items
@ -863,14 +866,12 @@ CONTAINS
n_items = isec*n_items
CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=pot_file_name)
CALL section_vals_val_get(section, "UNIT_LENGTH", c_val=unit_length)
CALL section_vals_val_get(section, "UNIT_ENERGY", c_val=unit_energy)
CALL section_vals_val_get(section, "UNIT_FORCES", c_val=unit_forces)
mace%pot_file_name = discover_file(pot_file_name)
mace%unit_length = unit_length
mace%unit_forces = unit_forces
mace%unit_energy = unit_energy
! MACE models use standardized units: Angstrom, eV and eV/Angstrom
mace%unit_length = "angstrom"
mace%unit_energy = "eV"
mace%unit_forces = "eV/Angstrom"
! MACE models are exported to speak the same metadata/tensor dialect as NequIP
CALL read_nequip_data(mace)
CALL check_cp2k_atom_names_in_torch(atm_names, mace%type_names_torch)
@ -1336,11 +1337,13 @@ CONTAINS
! Calculate p_inv the inverse of the matrix p
p_inv(:, :) = 0.0_dp
CALL invert_matrix(p, p_inv, eval_error)
IF (eval_error >= 1.0E-8_dp) THEN
CALL cp_warn(__LOCATION__, &
"The polynomial fit for the BUCK4RANGES potential is only accurate to "// &
TRIM(cp_to_string(eval_error)))
END IF
! Get the 6 coefficients of the 5th-order polynomial -> x(1:6)
! and the 4 coefficients of the 3rd-order polynomial -> x(7:10)
x(:) = MATMUL(p_inv(:, :), v(:))

28
src/input_cp2k_mm.F
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@ -1520,35 +1520,13 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
variants=["MODEL_FILE_NAME"], &
description="Specifies the filename that contains the exported MACE model.", &
description="Specifies the filename that contains the exported MACE model. "// &
"MACE models use standardized units (Angstrom for length, eV for energy, "// &
"eV/Angstrom for forces), so no unit keywords are required.", &
usage="POT_FILE_NAME {FILENAME}", default_lc_val=" ")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_LENGTH", &
description="Units of length in the MACE model file. "// &
"The units of positions, cell, energies and forces must be self-consistent: "// &
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
usage="UNIT_LENGTH angstrom", default_c_val="angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_ENERGY", &
description="Units of energy in the MACE model file. "// &
"The units of positions, energies and forces must be self-consistent: "// &
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
usage="UNIT_ENERGY hartree", default_c_val="eV")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="UNIT_FORCES", &
description="Units of the forces in the MACE model file. "// &
"The units of positions, energies and forces must be self-consistent: "// &
"e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", &
usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_MACE_section
! **************************************************************************************************

6
tests/Fist/regtest-mace/mace_test.inp
View file

@ -13,9 +13,6 @@
&MACE
ATOMS Cu
POT_FILE_NAME MACE/MACE_scratch_run-3.model-cp2k.pth
UNIT_ENERGY eV
UNIT_FORCES eV*angstrom^-1
UNIT_LENGTH angstrom
&END MACE
&END NONBONDED
&END FORCEFIELD
@ -33,7 +30,8 @@
&END PRINT
&SUBSYS
&CELL
ABC 7.230000 7.230000 7.230000
CELL_FILE_FORMAT XYZ
CELL_FILE_NAME ./mace-test.xyz
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ