Ichor: A Python library for computational chemistry data management and machine learning force field development.

Autor: Manchev YT; Department of Chemistry, The University of Manchester, Manchester, UK., Burn MJ; Department of Chemistry, The University of Manchester, Manchester, UK., Popelier PLA; Department of Chemistry, The University of Manchester, Manchester, UK.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Dec 15; Vol. 45 (32), pp. 2912-2928. Date of Electronic Publication: 2024 Aug 31.

FFLUX molecular simulations driven by atomic Gaussian process regression models.

Autor: Manchev YT; Department of Chemistry, The University of Manchester, Manchester, Great Britain., Popelier PLA; Department of Chemistry, The University of Manchester, Manchester, Great Britain.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2024 Jun 05; Vol. 45 (15), pp. 1235-1246. Date of Electronic Publication: 2024 Feb 12.