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nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
https://doi.org/10.1039/D2CP03966D
MIT License
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#39
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BerAnton
closed
1 day ago
BerAnton
commented
5 days ago
Fixed DDP training issue.
Updated
pretrained
config parameter.
Fix trajectory dataset hash.
BerAnton
commented
1 day ago
Fixed DDP training for spk models.
Added tests for DDP training.
Modified metadata for package (in setup.py).
Added PaiNN finetuned on trajectories to models registry.
pretrained
config parameter.