许可及引用
许可
MLatom是 MIT 许可下的开源软件（经过修改以请求适当的引用）
版权所有 (c) 2013- Pavlo O. Dral ( dr-dral.com )
特此免费授予获得本软件和相关文档文件（以下简称“软件”）副本的任何人不受限制地处理本软件的许可，包括但不限于使用、复制、修改、合并、发布、分发、再许可和/或出售本软件副本的权利，并允许获得本软件的人员这样做， 须符合以下条件：
上述版权声明和本许可声明应包含在本软件的所有副本或大部分内容中。当本软件或其衍生产品用于科学出版物时，应将其引用为：
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou. MLatom 3: A Platform for Machine Learning-enhanced Computational Chemistry Simulations and Workflows, J. Chem. Theory Comput. 2024, 20, 1193–1213. DOI: 10.1021/acs.jctc.3c01203.
Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti. MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top. Curr. Chem. 2021, 379, 27.
Pavlo O. Dral. MLatom: A Program Package for Quantum Chemical Research Assisted by Machine Learning. J. Comput. Chem. 2019, 40, 2339–2347.
Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Bao-Xin Xue, Mikolaj Martyka, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Shuang Zhang, Lina Zhang, Arif Ullah, Quanhao Zhang, Sebastian V. Pios, Yanchi Ou, Matheus O. Bispo, Vignesh B. Kumar, Xin-Yu Tong, MLatom: A Package for Atomistic Simulations with Machine Learning, version [add version number], Xiamen University, Xiamen, China, 2013-2024. MLatom.com.
MLatom的接口和特性的引用也将最终包括在内。请参阅程序输出、 header.py 、 ref.json 和 MLatom.com 。
本软件按“原样”提供，不作任何明示或暗示的保证，包括但不限于适销性、特定用途适用性和不侵权的保证。任何情况下，无论是在合同诉讼、侵权行为还是其他诉讼中，作者或版权所有者均不对因本软件或本软件的使用或其他交易而引起或与之相关的任何索赔、损害或其他责任负责。
引用
引用时应该包括上面提到的引文。为方便起见，我们在提供了Bibtex格式的引文，您也可以下载 EndNote 文件。
@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}
}
@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}
}
@misc{MLatomProg,
author = {Dral, Pavlo O. and Ge, Fuchun and Hou, Yi-Fan and Zheng, Peikun and Chen, Yuxinxin and Xue, Bao-Xin and Martyka, Mikolaj 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 Pios, Sebastian V. and Ou, Yanchi and Bispo, Matheus O. and Kumar, Vignesh B. and Tong, Xin-Yu},
title = {MLatom: A Package for Atomistic Simulations with Machine Learning},
year = {2013--2024},
type = {Computer Program}
}