pypi.org "atomic scale simulation" keyword
calorine 4.1
A Python library for building and sampling NEP models via the GPUMD package22 versions - Latest release: 14 days ago - 1 dependent package - 2.37 thousand downloads last month - 13 stars on gitlab.com - 2 maintainers
serhiisavruk-kxq2gldztw 1.3.15
A Pythonic approach to cluster expansions6 versions - Latest release: over 5 years ago - 1 dependent repositories - 80 downloads last month - 34 stars on gitlab.com - 1 maintainer
icet 4.0
A Pythonic approach to cluster expansions22 versions - Latest release: 2 months ago - 1 dependent repositories - 61.6 thousand downloads last month - 37 stars on gitlab.com - 2 maintainers
Top 3.5% on pypi.org
15 versions - Latest release: over 1 year ago - 3 dependent packages - 13 dependent repositories - 58.4 thousand downloads last month - 31 stars on gitlab.com - 2 maintainers
hiphive 1.5
High-order force constants for the masses15 versions - Latest release: over 1 year ago - 3 dependent packages - 13 dependent repositories - 58.4 thousand downloads last month - 31 stars on gitlab.com - 2 maintainers
Related Keywords
physics
4
condensed matter physics
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chemistry
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scientific
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statistical learning
3
Atomistic simulations
3
thermodynamics
2
free energy
2
cluster expansions
2
alloys
2
Monte Carlo
2
thermal transport
2
thermal conductivity
2
python
2
phonons
2
molecular dynamics
2
force constants
2
neural network potentials
1
machine learning potentials
1
hiphive
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gpumd
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anharmonicity
1