Torch autodiff for DFT-D4

Torch autodiff for DFT-D4#

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Implementation of the DFT-D4 dispersion model in PyTorch. This module allows to process a single structure or a batch of structures for the calculation of atom-resolved dispersion energies.

References#

For using DFT-D4 in the automatic differentiation framework:

  • M. Friede, C. Hölzer, S. Ehlert, S. Grimme, J. Chem. Phys., 2024, 161, 062501. DOI: 10.1063/5.0216715

For the DFT-D4 dispersion model:

  • E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215

  • E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222

  • E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A

Getting Started#

Check out the Installation instructions to get started.

For usage examples, see the Examples section.

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