An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

pypi.org "mlip" keyword

mlmm-toolkit 0.6.0
mlmm - ML/MM toolkit for enzyme reaction analysis
20 versions - Latest release: about 13 hours ago - 439 downloads last month - 25 stars on GitHub - 1 maintainer
pdb2reaction 0.7.0
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures
31 versions - Latest release: about 13 hours ago - 469 downloads last month - 38 stars on GitHub - 1 maintainer
xnns 0.25.0
Machine-learning interatomic potentials in PyTorch for molecular and periodic systems
33 versions - Latest release: about 7 hours ago - 842 downloads last month - 9 stars on GitHub - 1 maintainer
quacc 1.8.2
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...
148 versions - Latest release: 12 days ago - 1 dependent repositories - 5.94 thousand downloads last month - 302 stars on GitHub - 1 maintainer
gpuma 0.8.1
GPUMA - Geometry optimization toolkit using Fairchem UMA, ORB-v3 and SevenNet models with Torch-Sim
6 versions - Latest release: 28 days ago - 135 downloads last month - 7 stars on GitHub - 1 maintainer
atomli-tako-ci 0.2.3
Tako Code Interpreter runtime with a minimal, git-distributable slice of the calculation WASM cor...
1 version - Latest release: 4 months ago - 18 downloads last month - 0 stars on GitHub - 1 maintainer
autocatpath 0.7.0
Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks...
8 versions - Latest release: 3 months ago - 307 downloads last month - 0 stars on GitHub - 1 maintainer
torchnep 1.0.7
PyTorch implementation of NEP (Neuroevolution Potential)
25 versions - Latest release: about 1 month ago - 1.65 thousand downloads last month - 11 stars on GitHub - 1 maintainer
catpath 0.7.0
Reaction-pathway explorer for catalyst surfaces with ML interatomic potentials: reaction networks...
10 versions - Latest release: 3 months ago - 628 downloads last month - 0 stars on GitHub - 1 maintainer
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
cliffordip 0.1.1
CliffordIP: Clifford Algebra Equivariant Interatomic Potentials for Heterogeneous Catalysis
2 versions - Latest release: 8 months ago - 56 downloads last month - 1 maintainer
orca-mlips 1.3.0
MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)
5 versions - Latest release: about 1 month ago - 121 downloads last month - 5 stars on GitHub - 1 maintainer
g16-mlips 1.2.0
MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)
4 versions - Latest release: about 1 month ago - 96 downloads last month - 2 stars on GitHub - 1 maintainer
mlipx 0.1.5
Machine-Learned Interatomic Potential eXploration
6 versions - Latest release: over 1 year ago - 1.2 thousand downloads last month - 108 stars on GitHub - 1 maintainer
ase-calculator-kit 0.5.8
Unified ASE calculator factory for MLIP and DFT calculators.
11 versions - Latest release: about 2 months ago - 441 downloads last month - 2 stars on GitHub - 2 maintainers
tgm-pymlip 0.0.2
Package of scripts for MLIP training, validation, and deployment developed while in Szilvasi Group
2 versions - Latest release: over 2 years ago - 12 downloads last month - 0 stars on gitlab.com - 1 maintainer
metalsurfer 0.3.1
Adsorption on arbitrary materials
2 versions - Latest release: 4 months ago - 1 maintainer
cliffordgnn-catalysis 0.1.0
Equivariant GNN for MLIPs built on Clifford algebra Cl(3,0)
1 version - Latest release: 8 months ago - 89 downloads last month - 1 maintainer