Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Luke Bertels"'
Autor:
Xingyi Guan, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon
Publikováno v:
Scientific Data, Vol 9, Iss 1, Pp 1-7 (2022)
Measurement(s) ab initio energies and forces of hydrogen combustion Technology Type(s) density functional theory • ab initio molecular dynamics • normal modes Factor Type(s) cartesian coordinates
Externí odkaz:
https://doaj.org/article/55f05403903645dfa2269feb1f613dfd
Autor:
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors, and physics-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d68aa9379bbb34a8b31537146696e765
http://arxiv.org/abs/2108.02913
http://arxiv.org/abs/2108.02913
