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PyTorch Autodiff DFT-D4 Implementation.

Home Page: https://tad-dftd4.readthedocs.io

License: Apache License 2.0

Python 100.00%
automatic-differentiation dispersion-correction pytorch quantum-chemistry

tad-dftd4's Issues

Fix NaN's in backward

Running the test suite with PyTorch's anomaly detection fails due to missing masks. Particularly for batched calculations.
Also, gradient checks need to be added (comparison with Fortran version).

Typo in Readme/Docs

Nice repo.

Spotted a typo in the Readme / Docs.

The following example shows how to calculate the DFT-D3 dispersion energy for a single structure.

Should be DFT-D4

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