MLatom is an open-source program package that leverages the power of AI to enhance computational chemistry. The package supports many AI and quantum chemical methods and the users can also train their AI models to perform a wide variety of simulations.

MLatom is a part of XACS (Xiamen Atomistic Computing Suite) since 2022 and you can use MLatom@XACS cloud computing service.

The package was founded by Pavlo O. Dral on 10 September 2013. Pavlo continues to develop and supervise the development of the package.


Developers in chronological order and their main contributions:

  • Pavlo O. Dral, Xiamen University, from 2013, overall design, kernel ridge regression etc.

  • Bao-Xin Xue, from 2020, ML-NEA

  • Fuchun Ge, from 2020, interfaces to third-party software, code maintenance

  • Yi-Fan Hou, from 2020, gradients in KREG

  • Max Pinheiro Jr, from 2021, interfaces to third-party software

  • Peikun Zheng, from 2021, AIQM1, geometry optimization, thermochemical calculations

  • Yuming Su, Yiheng Dai, Yangtao Chen, from 2022, ML-TPA

MLatom is also shaped by our Partners:

  • Mario Barbatti, Professor of Aix Marseille University and senior member of the Institut Universitaire de France

  • Olexandr Isayev, Assistant Professor in the Department of Chemistry of the Carnegie Mellon University

  • Cheng Wang, Professor in Xiamen University