Open AccessANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
Author(s) -
Justin S. Smith,
Olexandr Isayev,
Adrián Roitberg
Publication year - 2017
Publication title -
cornell university
Language(s) - English
DOI - 10.6084/m9.figshare.c.3846712.v1
Subject(s) - benchmark (surveying) , set (abstract data type) , computer science , organic molecules , variety (cybernetics) , artificial neural network , ab initio , quality (philosophy) , data set , molecule , statistical physics , machine learning , computational chemistry , theoretical computer science , algorithm , chemistry , artificial intelligence , physics , quantum mechanics , geodesy , organic chemistry , programming language , geography