About

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. We also offer advanced version A-MLatom and its variant MLatom@XACS on the XACS cloud.

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

Developers in chronological order and their main contributions:

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

  • Bao-Xin Xue, 2020–2022, ML-NEA, many top-level implementations such as argument parsing.

  • Fuchun Ge, from 2020, interfaces to third-party software, direct learning of MD, code improvements and maintenance.

  • Yi-Fan Hou, from 2020, gradients in KREG, molecular dynamics, IR and Raman spectra simulations, active learning, code improvements.

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

  • Peikun Zheng, 2021–2023, AIQM1, geometry optimization, thermochemical calculations.

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

  • Shuang Zhang, 2022-2023, implementations for data module, unpublished implementations of a new MLIP.

  • Arif Ullah, 2023, interface to MLQD.

  • Yanchi Ou, 2023, implementations in data and plotting routines (many unpublished).

  • Yuxinxin Chen, from 2023, UAIQM, DENS24, interfaces to PySCF and xtb, improvements to AIQM1.

  • Lina Zhang, 2023–2024, surface-hopping dynamics, active learning for surface-hopping dynamics.

  • Sebastian V. Pios, August 2023, interface to Turbomole.

  • Quanhao Zhang, from 2023, documentation.

  • Mikolaj Martyka, from 2024, MS-ANI, active learning for surface-hopping dynamics.

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