Data

Tools

Indexes

Applications

Experiments

Open Source Science

https://github.com/janosh/ffonons

Phonons from ML force fields

https://github.com/janosh/ffonons

Science Score: 36.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ✓
    Academic publication links
    Links to: arxiv.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (5.1%) to scientific vocabulary

Keywords

machine-learning materials-informatics materials-science
Last synced: 10 months ago · JSON representation

Repository

Phonons from ML force fields

Basic Info
Statistics
  • Stars: 23
  • Watchers: 2
  • Forks: 2
  • Open Issues: 2
  • Releases: 0
Topics
machine-learning materials-informatics materials-science
Created over 2 years ago · Last pushed about 1 year ago
Metadata Files
Readme

readme.md

FFonons logo
 FFonons

Analysis of foundation model force fields (FF) to predict harmonic phonons.

See janosh.github.io/ffonons. Very much work in progress! 🚧

Example: Phonon bands and DOS for mp-2691 comparing CHGNet v0.3.3 and MACE-MP-0 with PBE reference data from Togo's PhononDB (excluding Born non-analytic corrections):

mp-2691-bs-dos-chgnet-v0.3.3-mace-y7uhwpje-pbe

Owner

  • Name: Janosh Riebesell
  • Login: janosh
  • Kind: user
  • Location: GitHub

Working on computational chemistry with pre-trained ML force fields

GitHub Events

Total
  • Watch event: 9
  • Push event: 12
  • Pull request event: 1
  • Fork event: 2
  • Create event: 1
Last Year
  • Watch event: 9
  • Push event: 12
  • Pull request event: 1
  • Fork event: 2
  • Create event: 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 0
  • Total pull requests: 7
  • Average time to close issues: N/A
  • Average time to close pull requests: 1 day
  • Total issue authors: 0
  • Total pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 2
  • Bot issues: 0
  • Bot pull requests: 4
Past Year
  • Issues: 0
  • Pull requests: 3
  • Average time to close issues: N/A
  • Average time to close pull requests: 1 day
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 3
View more stats
Top Authors
Issue Authors
Pull Request Authors
  • pre-commit-ci[bot] (6)
  • janosh (6)
Top Labels
Issue Labels
Pull Request Labels
tests (3) new model (2) data (2) enhancement (2) documentation (1) ci (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 18 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 1
  • Total maintainers: 1
pypi.org: ffonons

A Python package for benchmarking phonon predictions from ML force fields

  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 18 Last month
Rankings
Dependent packages count: 10.0%
Average: 38.2%
Dependent repos count: 66.3%
Maintainers (1)
janosh
Last synced: 11 months ago

Dependencies

.github/workflows/gh-pages.yml actions
.github/workflows/lint.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v5 composite
site/package.json npm
  • @sveltejs/adapter-static ^3.0.2 development
  • @sveltejs/kit ^2.5.17 development
  • @sveltejs/vite-plugin-svelte ^3.1.1 development
  • eslint ^9.5.0 development
  • eslint-plugin-svelte ^2.41.0 development
  • hastscript ^9.0.0 development
  • mdsvex ^0.11.2 development
  • prettier ^3.3.2 development
  • prettier-plugin-svelte ^3.2.5 development
  • rehype-autolink-headings ^7.1.0 development
  • rehype-slug ^6.0.0 development
  • svelte ^4.2.18 development
  • svelte-check ^3.8.4 development
  • svelte-multiselect ^10.3.0 development
  • svelte-preprocess ^6.0.1 development
  • svelte-toc ^0.5.9 development
  • svelte-zoo ^0.4.10 development
  • svelte2tsx ^0.7.13 development
  • tslib ^2.6.3 development
  • typescript ^5.5.2 development
  • typescript-eslint ^7.14.1 development
  • vite ^5.3.2 development
pyproject.toml pypi
  • matplotlib *
  • numpy *
  • pandas >=2.0.0
  • plotly *
  • pymatgen *
  • pymatviz [export-figs]
  • scikit-learn *
  • scipy *
  • tqdm *
.github/workflows/test.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v5 composite
.github/workflows/test-scripts.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v5 composite