muse-xtal

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

https://github.com/chiang-yuan/muse

Science Score: 44.0%

This score indicates how likely this project is to be science-related based on various indicators:

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CITATION.cff file
Found CITATION.cff file
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codemeta.json file
Found codemeta.json file
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.zenodo.json file
Found .zenodo.json file
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DOI references
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Scientific vocabulary similarity
Low similarity (13.7%) to scientific vocabulary

Keywords

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics

Last synced: 6 months ago · JSON representation ·

Repository

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

Basic Info

Host: GitHub
Owner: chiang-yuan
License: mit
Language: Python
Default Branch: main
Homepage: https://chiang-yuan.github.io/muse/
Size: 2.19 MB

Statistics

Stars: 7
Watchers: 1
Forks: 1
Open Issues: 2
Releases: 2

Topics

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics

Created over 2 years ago · Last pushed 9 months ago

Metadata Files

Readme Contributing License Citation

Muse

Muse is a python package for fast building amorphous solids and liquid mixtures based on relaxed solid-state structures on Materials Project using Packmol and machine learning interatomic potentials/force fields (MLIPs/MLFFs), especially universal interatomic potentials (UIPs) such as MACE and CHGNet.

Usage

Building the book

If you'd like to develop and/or build the muse book, you should:

Clone this repository
Run pip install -r requirements.txt (it is recommended you do this within a virtual environment)
(Optional) Edit the books source files located in the docs/ directory
Run jupyter-book clean docs/ to remove any existing builds
Run jupyter-book build docs/

A fully-rendered HTML version of the book will be built in docs/_build/html/.

Hosting the book

Please see the Jupyter Book documentation to discover options for deploying a book online using services such as GitHub, GitLab, or Netlify.

For GitHub and GitLab deployment specifically, the cookiecutter-jupyter-book includes templates for, and information about, optional continuous integration (CI) workflow files to help easily and automatically deploy books online with GitHub or GitLab. For example, if you chose github for the include_ci cookiecutter option, your book template was created with a GitHub actions workflow file that, once pushed to GitHub, automatically renders and pushes your book to the gh-pages branch of your repo and hosts it on GitHub Pages when a push or pull request is made to the main branch.

Contributors

We welcome and recognize all contributions. You can see a list of current contributors in the contributors tab.

Credits

This project is created using the excellent open source Jupyter Book project and the executablebooks/cookiecutter-jupyter-book template.

Owner

Name: Yuan Chiang
Login: chiang-yuan
Kind: user
Location: Berkeley
Company: UC Berkeley

Website: https://chiang-yuan.github.io
Twitter: cyrusyc_tw
Repositories: 2
Profile: https://github.com/chiang-yuan

Citation (CITATION.cff)

cff-version: 1.0.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Chiang"
  given-names: "Yuan"
  orcid: "https://orcid.org/0000-0002-4017-7084"
title: "muse"
version: 0.1.0
doi: 10.5281/zenodo.10369245
date-released: 2023-12-12
url: "https://github.com/chiang-yuan/muse"

GitHub Events

Total

Watch event: 5
Push event: 5

Last Year

Watch event: 5
Push event: 5

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 2
Total pull requests: 11
Average time to close issues: N/A
Average time to close pull requests: 2 minutes
Total issue authors: 1
Total pull request authors: 1
Average comments per issue: 0.0
Average comments per pull request: 0.0
Merged pull requests: 11
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 0
Pull requests: 11
Average time to close issues: N/A
Average time to close pull requests: 2 minutes
Issue authors: 0
Pull request authors: 1
Average comments per issue: 0
Average comments per pull request: 0.0
Merged pull requests: 11
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

chiang-yuan (2)

Pull Request Authors

chiang-yuan (15)

Top Labels

Issue Labels

enhancement (1)

Pull Request Labels

Packages

Total packages: 1
Total downloads:
- pypi 16 last-month

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 2
Total maintainers: 1

pypi.org: muse-xtal

Documentation: https://muse-xtal.readthedocs.io/
License: MIT License Copyright (c) 2023, Yuan Chiang Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Latest release: 0.1.1
published over 1 year ago

Versions: 2
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 16 Last month

Rankings

Dependent packages count: 10.3%

Average: 34.2%

Dependent repos count: 58.1%

Maintainers (1)

cyrusyc