학술논문
BIGDML—Towards accurate quantum machine learning force fields for materials
Document Type
article
Author
Source
Nature Communications, Vol 13, Iss 1, Pp 1-16 (2022)
Subject
Language
English
ISSN
2041-1723
Abstract
Most machine-learning force fields dismiss long-range interactions. Here the authors demonstrate the BIGDML approach for building materials’ potential energy surfaces that enables a broad range of materials simulations within accuracies better than 1 meV/atom using just 10–200 structures for training.