pypi.org "machine-learning-interatomic-potentials" keyword
xnns 0.25.0
Machine-learning interatomic potentials in PyTorch for molecular and periodic systems33 versions - Latest release: about 7 hours ago - 842 downloads last month - 9 stars on GitHub - 1 maintainer
mlip-arena 0.2.0
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond error-b...8 versions - Latest release: 7 months ago - 77 downloads last month - 109 stars on GitHub - 1 maintainer
atomind-mlip 0.0.1
🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentia...1 version - Latest release: over 2 years ago - 44 downloads last month - 109 stars on GitHub - 1 maintainer
mcpy-gcmc 1.5.1
A python package to run atomistic Monte Carlo simulations2 versions - Latest release: 5 days ago - 0 downloads last month - 7 stars on GitHub - 1 maintainer
janus-core 0.9.9
Tools for machine learnt interatomic potentials50 versions - Latest release: 9 days ago - 3.97 thousand downloads last month - 51 stars on GitHub - 2 maintainers
aiida-mlip 0.5.0
Machine learning interatomic potentials AiiDA plugin9 versions - Latest release: about 2 months ago - 339 downloads last month - 26 stars on GitHub - 2 maintainers
mlip-bench 0.1.0
Python client for the MLIP elemental benchmark structure->workflow API (api.mlip-bench.dev)1 version - Latest release: 4 months ago - 0 stars on GitHub - 1 maintainer
subdatapy 0.1.0
GPU-accelerated subsampling of large datasets for Machine Learning Interatomic Potentials (MLIPs).1 version - Latest release: 5 months ago - 7 downloads last month - 0 stars on GitHub - 1 maintainer
ml-peg 0.6.1
ML Performance and Extrapolation Guide13 versions - Latest release: about 1 month ago - 139 downloads last month - 69 stars on GitHub - 3 maintainers
muse-xtal 0.2.0
Build amorphous solids and liquid mixtures from Materials Project structures using Packmol and ma...3 versions - Latest release: 7 months ago - 18 downloads last month - 11 stars on GitHub - 1 maintainer
Related Keywords
machine-learning
5
pytorch
4
mlip
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materials
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graph-neural-networks
3
mlips
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interatomic-potentials
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molecules
2
deep-learning
2
huggingface
2
materials-science
2
benchmark
2
quantum-chemistry
2
validation
1
benchmarking
1
ai-for-science
1
dft
1
ase
1
semi-empirical-quantum-mechanics
1
neural-networks
1
neural-network-potentials
1
machine-learning-potentials
1
benchmark-framework
1
high-throughput
1
atomistic-simulations
1
packmol
1
liquid-mixtures
1
amorphous-solids
1
molecular-dynamics
1
workflows
1
plugin
1
aiida
1
gpu
1
data-selection
1
cooks-distance
1
leverage-score
1
subsampling
1
global-optimization
1
grand-canonical-monte-carlo
1
material-discovery
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mlff
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monte-carlo
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monte-carlo-methods
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monte-carlo-sampling
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monte-carlo-simulation
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monte-carlo-simulations
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nanoparticles
1
phase-diagram
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interatomic potentials
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machine learning
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molecular dynamics
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MACE
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NequIP
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Allegro
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CACE
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AIMNet2
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SchNet
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PhysNet
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ANI
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convolutional-neural-networks
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dense-neural-networks
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force-fields
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