pypi.org "interatomic-potentials" keyword
View the packages on the pypi.org package registry that are tagged with the "interatomic-potentials" keyword.
nequip-allegro 0.7.1
Allegro is an open-source code for building highly scalable and accurate equivariant deep learnin...10 versions - Latest release: about 1 month ago - 217 thousand downloads last month - 417 stars on GitHub - 3 maintainers
torch-sim-atomistic 0.3.0
A pytorch toolkit for calculating material properties using MLIPs5 versions - Latest release: 24 days ago - 228 thousand downloads last month - 275 stars on GitHub - 3 maintainers
mlip-arena 0.1.2
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond error-b...6 versions - Latest release: 30 days ago - 176 downloads last month - 63 stars on GitHub - 1 maintainer
calphy 1.4.3
free energy calculation for python39 versions - Latest release: about 2 months ago - 1 dependent repositories - 198 downloads last month - 82 stars on GitHub - 2 maintainers
muse-xtal 0.1.1
A python package for fast building amorphous solids and liquid mixtures from @materialsproject co...2 versions - Latest release: 12 months ago - 15 downloads last month - 7 stars on GitHub - 1 maintainer
Top 5.8% on pypi.org
19 versions - Latest release: 13 days ago - 1 dependent package - 7 dependent repositories - 223 thousand downloads last month - 768 stars on GitHub - 3 maintainers
nequip 0.14.0
NequIP is an open-source code for building E(3)-equivariant interatomic potentials.19 versions - Latest release: 13 days ago - 1 dependent package - 7 dependent repositories - 223 thousand downloads last month - 768 stars on GitHub - 3 maintainers
pypolymlp 0.14.1
This is the pypolymlp module.77 versions - Latest release: 3 days ago - 419 downloads last month - 15 stars on GitHub - 1 maintainer
so3krates-torch 0.1
PyTorch implementation of So3krates neural network potential for atomistic simulations1 version - Latest release: 4 days ago - 3 stars on GitHub - 1 maintainer
mlipx 0.1.5
Machine-Learned Interatomic Potential eXploration6 versions - Latest release: 3 months ago - 468 downloads last month - 87 stars on GitHub - 1 maintainer
apax 0.12.2
Atomistic Learned Potential Package in JAX14 versions - Latest release: 2 months ago - 78 downloads last month - 15 stars on GitHub - 1 maintainer
kliff 1.0.1
KLIFF: KIM-based Learning-Integrated Fitting Framework21 versions - Latest release: 5 months ago - 1 dependent repositories - 113 downloads last month - 38 stars on GitHub - 2 maintainers
nequip-eqx 0.1.0
JAX implementation of the neural network interatomic potential NequIP1 version - Latest release: 4 months ago - 13 downloads last month - 13 stars on GitHub - 1 maintainer
hippynn 0.1.3
The hippynn python package - a modular library for atomistic machine learning with pytorch7 versions - Latest release: 3 months ago - 1.27 thousand downloads last month - 65 stars on GitHub - 2 maintainers
pantea 0.11.0
A Python package for developing machine learning interatomic potentials, based on JAX.11 versions - Latest release: 11 months ago - 1 dependent package - 22 downloads last month - 6 stars on GitHub - 1 maintainer
jaxip 0.7.5 removed
JAX-based Interatomic Potential22 versions - Latest release: about 2 years ago - 413 downloads last month - 4 stars on GitHub - 1 maintainer
ffonons 0.1.0 💰
A Python package for benchmarking phonon predictions from ML force fields1 version - Latest release: over 1 year ago - 18 downloads last month - 23 stars on GitHub - 1 maintainer
uf3 0.4.0
Ultra-Fast Force Fields for molecular dynamics2 versions - Latest release: almost 2 years ago - 26 downloads last month - 66 stars on GitHub - 1 maintainer
carcara 25.7.0
Towards Explainable, Scalable, and Accurate Machine-Learned Interatomic Potentials9 versions - Latest release: about 1 month ago - 861 downloads last month - 2 stars on GitHub - 1 maintainer
Related Keywords
machine-learning
16
molecular-dynamics
11
force-fields
8
materials-science
8
atomistic-simulations
4
deep-learning
4
pytorch
4
physics
3
materials-informatics
3
graph-neural-networks
3
chemistry
3
computational-chemistry
3
materials
2
quantum-chemistry
2
neural-networks
2
drug-discovery
2
machine-learning-interatomic-potentials
1
reproducibility
1
mlips
1
testing-framework
1
interatomic potentials
1
jax
1
kim
1
materials-modelling
1
atomistic-machine-learning
1
atomistic-models
1
library
1
physics-informed-neural-networks
1
pantea
1
jaxip
1
phonons
1
artificial-intelligence
1
python
1
huggingface
1
benchmark-framework
1
molecules
1
calphy
1
free-energy
1
free-energy-calculations
1
lammps
1
thermodynamic-calculations
1
high-throughput
1
computational-physics
1
equivariant-networks
1
collaboration
1
data-version-control
1
machine-learned interatomic potential
1
mlff
1
mlip
1