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pyiron-potentialfit

Fitting machine learning interatomic potentials with pyiron

https://github.com/pyiron/pyiron_potentialfit

Science Score: 67.0%

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 2 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: arxiv.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (5.2%) to scientific vocabulary
Last synced: 10 months ago · JSON representation ·

Repository

Fitting machine learning interatomic potentials with pyiron

Basic Info
  • Host: GitHub
  • Owner: pyiron
  • License: bsd-3-clause
  • Language: Jupyter Notebook
  • Default Branch: main
  • Homepage: http://potentials.rub.de
  • Size: 17.7 MB
Statistics
  • Stars: 5
  • Watchers: 7
  • Forks: 2
  • Open Issues: 21
  • Releases: 15
Created over 2 years ago · Last pushed 10 months ago
Metadata Files
Readme License Code of conduct Citation Codeowners

README.md

pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron

Citation

If you use this software in your research, please cite this paper

@article{menon2024electrons, title={From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron}, author={Menon, Sarath and Lysogorskiy, Yury and Knoll, Alexander LM and Leimeroth, Niklas and Poul, Marvin and Qamar, Minaam and Janssen, Jan and Mrovec, Matous and Rohrer, Jochen and Albe, Karsten and others}, journal={arXiv preprint arXiv:2403.05724}, year={2024} }

ASSYST

If you use the ASSYST utility, please cite this paper

Marvin Poul, Liam Huber, Jörg Neugebauer, Automated Generation of Structure Datasets for Machine Learning Potentials and Alloys, 12 August 2024, PREPRINT (Version 1) available at Research Square [https://doi.org/10.21203/rs.3.rs-4732459/v1]

Owner

  • Name: pyiron
  • Login: pyiron
  • Kind: organization

pyiron - an integrated development environment (IDE) for materials science.

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors: 
- family-names: "Janssen"
  given-names: "Jan"
  orcid: "https://orcid.org/0000-0001-9948-7119"
- family-names: "Surendralal"
  given-names: "Sudarsan"
  orcid: "https://orcid.org/0000-0003-0362-7549"
- family-names: "Lysogorskiy"
  given-names: "Yury"
  orcid: "https://orcid.org/000-0003-4617-3188"
- family-names: "Todorova"
  given-names: "Mira"
  orcid: "https://orcid.org/0000-0002-8053-9350"
- family-names: "Hickel"
  given-names: "Tilmann"
  orcid: "https://orcid.org/0000-0003-0698-4891"
- family-names: "Drautz"
  given-names: "Ralf"
  orcid: "https://orcid.org/0000-0001-7101-8804"
- family-names: "Neugebauer"
  given-names: "Joerg"
  orcid: "https://orcid.org/0000-0002-7903-2472"
title: "pyiron: An integrated development environment for computational materials science"
version: 0.1.8
doi: 10.1016/j.commatsci.2018.07.043
date-released: 2019-06-01
license: "BSD-3-Clause"
url: "http://github.com/pyiron"

GitHub Events

Total
  • Create event: 37
  • Commit comment event: 1
  • Issues event: 5
  • Release event: 3
  • Watch event: 2
  • Delete event: 36
  • Issue comment event: 84
  • Push event: 84
  • Pull request review comment event: 3
  • Pull request review event: 4
  • Pull request event: 80
  • Fork event: 1
Last Year
  • Create event: 37
  • Commit comment event: 1
  • Issues event: 5
  • Release event: 3
  • Watch event: 2
  • Delete event: 36
  • Issue comment event: 84
  • Push event: 84
  • Pull request review comment event: 3
  • Pull request review event: 4
  • Pull request event: 80
  • Fork event: 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 12
  • Total pull requests: 131
  • Average time to close issues: 5 months
  • Average time to close pull requests: 9 days
  • Total issue authors: 4
  • Total pull request authors: 6
  • Average comments per issue: 0.67
  • Average comments per pull request: 1.47
  • Merged pull requests: 50
  • Bot issues: 0
  • Bot pull requests: 87
Past Year
  • Issues: 2
  • Pull requests: 23
  • Average time to close issues: N/A
  • Average time to close pull requests: about 1 month
  • Issue authors: 1
  • Pull request authors: 3
  • Average comments per issue: 0.0
  • Average comments per pull request: 0.83
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 20
View more stats
Top Authors
Issue Authors
  • pmrv (9)
  • jan-janssen (2)
  • gongyilun (1)
  • lfzhu-phys (1)
Pull Request Authors
  • dependabot[bot] (99)
  • pmrv (45)
  • HaithamGaafer (7)
  • jan-janssen (3)
  • Leimeroth (2)
  • srmnitc (1)
  • jyang2009 (1)
Top Labels
Issue Labels
enhancement (2) bug (2)
Pull Request Labels
dependencies (99) python (12) format_black (9) enhancement (2) bug (1) documentation (1)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 88 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 15
  • Total maintainers: 2
pypi.org: pyiron-potentialfit

Repository for user-generated plugins to the pyiron IDE.

  • Versions: 15
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 88 Last month
Rankings
Dependent packages count: 9.1%
Average: 38.7%
Dependent repos count: 68.3%
Maintainers (2)
jan-janssen pyiron
Last synced: 10 months ago

Dependencies

.github/workflows/daily.yml actions
.github/workflows/dependabot-pr.yml actions
.github/workflows/pr-labeled.yml actions
.github/workflows/pr-target-opened.yml actions
.github/workflows/push-pull.yml actions
.github/workflows/release.yml actions
.github/workflows/weekly.yml actions
setup.py pypi
  • ase ==3.22.1
  • matplotlib ==3.8.0
  • numpy ==1.26.0
  • pyiron_atomistics ==0.3.4
  • pyiron_base ==0.6.8
  • scipy ==1.11.3
.binder/environment.yml conda
  • ase 3.23.0.*
  • codacy-coverage
  • coverage
  • coveralls
  • dill >=0.3
  • lammps
  • matplotlib >=3.8.4,<4
  • nglview >=3.0.8
  • numpy 1.26.4.*
  • pyiron-data 0.0.25.*
  • pyiron_atomistics 0.6.18.*
  • pyiron_base 0.10.9.*
  • pyiron_contrib 0.1.18.*
  • pyiron_snippets >=0.1.1,<=0.1.4
  • pyparsing 3.1.2.*
  • python >=3.10
  • pyxtal >=0.6.0,<1.1
  • runnerase 0.3.3.*
  • scipy 1.14.0.*
  • seaborn >=0.13.0,<0.14
.ci_support/environment.yml conda
  • ase 3.23.0.*
  • codacy-coverage
  • coverage
  • coveralls
  • dill >=0.3
  • matplotlib >=3.8.4,<4
  • numpy 1.26.4.*
  • pyiron-data 0.0.25.*
  • pyiron_atomistics 0.6.18.*
  • pyiron_base 0.10.9.*
  • pyiron_contrib 0.1.18.*
  • pyiron_snippets >=0.1.1,<=0.1.4
  • pyparsing 3.1.2.*
  • pyxtal >=0.6.0,<1.1
  • runnerase 0.3.3.*
  • scipy 1.14.0.*
  • seaborn >=0.13.0,<0.14
docs/environment.yml conda
  • ase 3.23.0.*
  • codacy-coverage
  • coverage
  • coveralls
  • dill >=0.3
  • ipykernel
  • matplotlib >=3.8.4,<4
  • myst-parser
  • nbsphinx
  • numpy 1.26.4.*
  • pyiron-data 0.0.25.*
  • pyiron_atomistics 0.6.18.*
  • pyiron_base 0.10.9.*
  • pyiron_contrib 0.1.18.*
  • pyiron_snippets >=0.1.1,<=0.1.4
  • pyparsing 3.1.2.*
  • pyxtal >=0.6.0,<1.1
  • runnerase 0.3.3.*
  • scipy 1.14.0.*
  • seaborn >=0.13.0,<0.14
  • sphinx-gallery
  • sphinx-rtd-theme
  • versioneer