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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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Misc
#19
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BerAnton
closed
3 months ago
BerAnton
commented
3 months ago
updated setup.py: fix dependencies version, add direct links for torch-sparse, torch-scatter, torch-cluster
updated model links
removed old links file
removed temp workaround in lightning models for dataset without forces