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cp2k/tools/pao-ml/pao
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Ole Schütt b2ac3daf86
PAO-ML: Add pao-diff.py tool (#5577)
2026-07-10 16:55:19 +02:00
..
__init__.py PAO-ML: Add scripts for training an equivariant model 2025-01-07 23:16:10 +01:00
dataset.py PAO-ML: Add pao-diff.py tool (#5577) 2026-07-10 16:55:19 +02:00
io.py Docker: Fix misc test and pin python packages 2025-04-09 15:05:27 +02:00
model.py PAO-ML: Fix NaNs in forces (#5052) 2026-04-09 19:44:26 +02:00
training.py PAO-ML: Split samples into training and validation set 2026-02-08 18:37:33 +01:00