Science Score: 65.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 3 DOI reference(s) in README -
○Academic publication links
-
○Academic email domains
-
✓Institutional organization owner
Organization thechengroup has institutional domain (faculty.pku.edu.cn) -
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (9.7%) to scientific vocabulary
Keywords
Repository
Calculating Force in FermiNet
Basic Info
- Host: GitHub
- Owner: TheChenGroup
- License: apache-2.0
- Language: Python
- Default Branch: main
- Homepage: https://doi.org/10.1063/5.0112344
- Size: 82 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
Calculating Force in FermiNet
This repository contains the codebase for the paper Interatomic force from neural network based variational quantum Monte Carlo. If you use this code in your work, please cite our paper.
Note
This package only works with the jax branch of FermiNet, and make sure you store the last checkpoint when training. You also need JAX version like 0.2.28.
[!TIP] A new version is available at bytedance/netbos, where many features are added, including support for different neural networks and calculation of some other physical quantities.
Installation
sh
cd <project-dir>
pip install -e .
Note that this will not install the FermiNet package.
Example
See example/main.py
Citation
bibtex
@article{qian_interatomic_2022,
title = {Interatomic Force from Neural Network Based Variational Quantum {{Monte Carlo}}},
author = {Qian, Yubing and Fu, Weizhong and Ren, Weiluo and Chen, Ji},
year = {2022},
month = oct,
journal = {The Journal of Chemical Physics},
volume = {157},
number = {16},
pages = {164104},
issn = {0021-9606},
doi = {10.1063/5.0112344},
copyright = {All rights reserved}
}
Owner
- Name: The Chen Group
- Login: TheChenGroup
- Kind: organization
- Website: https://faculty.pku.edu.cn/chenji/en/index/6455/list/index.htm
- Repositories: 1
- Profile: https://github.com/TheChenGroup
Citation (CITATION.cff)
cff-version: 1.2.0
message: "Please consider citing this paper if you use this software"
authors:
- family-names: "Qian"
given-names: "Yubing"
orcid: "https://orcid.org/0000-0001-6980-163X"
title: "My Research Software"
version: 0.1.0
date-released: 2023-07-27
url: "https://github.com/TheChenGroup/ferminet-force"
preferred-citation:
type: article
title: "Interatomic force from neural network based variational quantum Monte Carlo"
journal: "The Journal of Chemical Physics"
doi: "10.1063/5.0112344"
month: 10
start: 164104
issue: 16
volume: 157
year: 2022
authors:
- family-names: "Qian"
given-names: "Yubing"
orcid: "https://orcid.org/0000-0001-6980-163X"
- family-names: "Fu"
given-names: "Weizhong"
- family-names: "Ren"
given-names: "Weiluo"
- family-names: "Chen"
given-names: "Ji"
orcid: "https://orcid.org/0000-0003-1603-1963"
GitHub Events
Total
- Push event: 1
Last Year
- Push event: 1