/SpookyNet

Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"

Primary LanguagePythonMIT LicenseMIT

SpookyNet

When using this code, please cite:

Unke, O. T., Chmiela, S., Gastegger, M., Schütt, K. T., Sauceda, H. E., & Müller, K. R. (2021). Spookynet: Learning force fields with electronic degrees of freedom and nonlocal effects. arXiv preprint arXiv:2105.00304.