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AIRI-Institute / nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

https://doi.org/10.1039/D2CP03966D

MIT License

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Closed BerAnton closed 4 months ago

BerAnton commented 4 months ago

Add prediction pipeline for nablaDFT.

override AtomsDataModule from spk to add opportunity define pred dataset.
define predict step for spk models.
modify dataset classes to accept pred dataset as already prepared file, since such datasets are not listed in links list.
fix graphormer3d predict_step function