PES scripts: compute PES along given geometry trajectories
Grad scripts: compute grads along given geometry trajectories
NAMD scripts: compute NAMD evolution with given molecule


This program is based on 
Mindspore quantum: https://gitee.com/mindspore/mindspore
Quri-parts:https://github.com/QunaSys/quri-sdk
Mlatom:https://aitomistic.com/mlatom/overview.html
Chemqulacs:https://github.com/wmizukami/chemqulacs

Citations:

Mindspore quantum:
@misc{xu2024mindsporequantumuserfriendlyhighperformance,
      title={MindSpore Quantum: A User-Friendly, High-Performance, and AI-Compatible Quantum Computing Framework}, 
      author={Xusheng Xu and Jiangyu Cui and Zidong Cui and Runhong He and Qingyu Li and Xiaowei Li and Yanling Lin and Jiale Liu and Wuxin Liu and Jiale Lu and Maolin Luo and Chufan Lyu and Shijie Pan and Mosharev Pavel and Runqiu Shu and Jialiang Tang and Ruoqian Xu and Shu Xu and Kang Yang and Fan Yu and Qingguo Zeng and Haiying Zhao and Qiang Zheng and Junyuan Zhou and Xu Zhou and Yikang Zhu and Zuoheng Zou and Abolfazl Bayat and Xi Cao and Wei Cui and Zhendong Li and Guilu Long and Zhaofeng Su and Xiaoting Wang and Zizhu Wang and Shijie Wei and Re-Bing Wu and Pan Zhang and Man-Hong Yung},
      year={2024},
      eprint={2406.17248},
      archivePrefix={arXiv},
      primaryClass={quant-ph},
      url={https://arxiv.org/abs/2406.17248}, 
}


MLatom:
@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}
}

Quri-parts:
https://github.com/QunaSys/quri-sdk

Qulacs：
@article{Suzuki_2021,
   title={Qulacs: a fast and versatile quantum circuit simulator for research purpose},
   volume={5},
   ISSN={2521-327X},
   url={http://dx.doi.org/10.22331/q-2021-10-06-559},
   DOI={10.22331/q-2021-10-06-559},
   journal={Quantum},
   publisher={Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften},
   author={Suzuki, Yasunari and Kawase, Yoshiaki and Masumura, Yuya and Hiraga, Yuria and Nakadai, Masahiro and Chen, Jiabao and Nakanishi, Ken M. and Mitarai, Kosuke and Imai, Ryosuke and Tamiya, Shiro and Yamamoto, Takahiro and Yan, Tennin and Kawakubo, Toru and Nakagawa, Yuya O. and Ibe, Yohei and Zhang, Youyuan and Yamashita, Hirotsugu and Yoshimura, Hikaru and Hayashi, Akihiro and Fujii, Keisuke},
   year={2021},
   month=oct, pages={559} }


Chemqulacs:
https://github.com/wmizukami/chemqulacs