License and citations

License

MLatom is open-source software under the Apache License 2.0.

Copyright 2013-2026 Pavlo O. Dral (dr-dral.com)

Licensed under the Apache License, Version 2.0 (the “License”); you may not use this software except in compliance with the License. You may obtain a copy of the License at apache.org/licenses/LICENSE-2.0.

When using MLatom or its derivatives in scientific publications, please cite it as:

The citations for MLatom’s interfaces and features should also be included. When you run MLatom from the command line or an input file, it prints the citations for the features you used at the top of the output; the underlying lists are header.py and ref.json.

Warning

The printed list does not cover everything. It is produced from the command-line arguments, so features that are only available through the Python API – surface-hopping dynamics, MDtrajNet, MS-ANI, conical-intersection optimization, and others – print nothing. For those, take the citation from the tutorial of the feature you used:

feature

where the citation is

UAIQM, AIQM1, AIQM2, AIQM3

the corresponding method tutorial

OMNI-P1, OMNI-P2x, MDtrajNet, GICnet

the corresponding model tutorial

active learning, delta-learning, transfer learning

the corresponding tutorial

surface hopping, MS-ANI and active learning for TSH, GapMD, conical intersections

the corresponding excited-state tutorial

IR and Raman spectra, vibrational spectra from MD, UV/vis

the corresponding spectra tutorial

MD, quasi-classical MD, frequencies and thermochemistry

the corresponding simulation tutorial

See also MLatom.com.

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “AS IS” BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

Citations

Citations mentioned above should be included. For convenience, below we provide some of the citations in the Bibtex format and you can also download EndNote files.

 @article{MLatom 3,
 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, Shuang and Zhang, Lina and Ullah, Arif and Zhang, Quanhao and Ou, Yanchi},
 title = {MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows},
 journal = {J. Chem. Theory Comput.},
 volume = {20},
 number = {3},
 pages = {1193--1213},
 DOI = {10.1021/acs.jctc.3c01203},
 year = {2024},
 type = {Journal Article}
 }

@misc{MLatomProg,
 author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Chen, Yuxinxin and Martyka, Mikołaj and Martinka, Jakub and Zheng, Peikun and Zhang, Lina and Tong, Xin-Yu and Xue, Bao-Xin and Zhang, Quanhao and Ullah, Arif and Pios, Sebastian V. and Kumar, Vignesh B. and Ou, Yanchi and Pinheiro Jr, Max and Su, Yuming and Dai, Yiheng and Chen, Yangtao and Zhang, Shuang and Hu, Jinming and Bispo, Matheus O.},
 title = {MLatom: A Package for Atomistic Simulations with Machine Learning},
 year = {2013--2026},
 type = {Computer Program}
 }

 @article{FSSH,
   author = {Martinka, Jakub and Martyka, Mikołaj and Medhi, Biman and Pittner, Jiří and Dral, Pavlo O.},
   title = {Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics},
   journal = {J. Chem. Theory Comput.},
   volume = {22},
   number = {5},
   pages = {2467--2479},
   DOI = {10.1021/acs.jctc.5c02137},
   year = {2026},
   type = {Journal Article}
 }

 @article{LSBL,
   author = {Zhang, L. and Pios, S. V. and Martyka, M. and Ge, F. and Hou, Y. F. and Chen, Y. and Chen, L. and Jankowska, J. and Barbatti, M. and Dral, P. O.},
   title = {MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods},
   journal = {J. Chem. Theory Comput.},
   volume = {20},
   number = {12},
   pages = {5043--5057},
   DOI = {10.1021/acs.jctc.4c00468},
   year = {2024},
   type = {Journal Article}
 }

 @article{MLatom2,
 author = {Dral, Pavlo O. and Ge, Fuchun and Xue, Bao-Xin and Hou, Yi-Fan and Pinheiro Jr, Max and Huang, Jianxing and Barbatti, Mario},
 title = {MLatom 2: An Integrative Platform for Atomistic Machine Learning},
 journal = {Top. Curr. Chem.},
 volume = {379},
 number = {4},
 pages = {27},
 DOI = {10.1007/s41061-021-00339-5},
 year = {2021},
 type = {Journal Article}
 }

 @article{MLatom1,
 author = {Dral, Pavlo O.},
 title = {MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning},
 journal = {J. Comput. Chem.},
 volume = {40},
 number = {26},
 pages = {2339--2347},
 DOI = {10.1002/jcc.26004},
 year = {2019},
 type = {Journal Article}
 }