ruoitrau86 / mlxc

NN-based LDA and GGA exchange-correlation potentials

Parameters of LDA NN and GGA NN and code to use it.

Requirements: tensorflow 1.12.0 and tflearn 0.3.2

Reference

Cite the following paper in related works.

@ARTICLE{2019arXiv190903860R, author = {{Ryabov}, Alexander and {Zhilyaev}, Petr}, title = "{Neural network interpolation of exchange-correlation functional}", journal = {arXiv e-prints}, keywords = {Physics - Computational Physics, Physics - Chemical Physics}, year = "2019", month = "Sep", eid = {arXiv:1909.03860}, pages = {arXiv:1909.03860}, archivePrefix = {arXiv}, eprint = {1909.03860}, primaryClass = {physics.comp-ph}, adsurl = {https://ui.adsabs.harvard.edu/abs/2019arXiv190903860R}, adsnote = {Provided by the SAO/NASA Astrophysics Data System} }

Link to the article: https://arxiv.org/abs/1909.03860