MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

@article{Dral2024,
  author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Zheng, Peikun and Chen, Yuxinxin and Barbatti, Mario and Isayev, Olexandr and Wang, Cheng and Xue, Bao-Xin and Pinheiro Jr, Max and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Lina and Zhang, Shuang and Ullah, Arif and Zhang, Quanhao and Ou, Yanchi},
  title = {MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows},
  year = {2024},
  journal = {Journal of Chemical Theory and Computation},
  volume = {20},
  number = {3},
  pages = {1193--1213},
  doi = {10.1021/acs.jctc.3c01203},
  url = {http://dx.doi.org/10.1021/acs.jctc.3c01203},
  publisher = {American Chemical Society (ACS)},
  keywords = {MLatom, ML platform, computational chemistry workflows, atomistic simulations, machine learning interface},
  researchAreas = {ml-potentials, ai-for-science},
  citations = {59}
}