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pypi.org "fairchem" keyword

adsorb-screen 0.1.0
General-purpose AdsorbML screening of molecules and radicals on catalytic surfaces with FAIRChem ...
1 version - Latest release: about 8 hours ago - 1 maintainer
scgo 0.9.4
Global optimization of atomic clusters using ASE with Basin Hopping and Genetic Algorithms, MLIP ...
16 versions - Latest release: 4 days ago - 242 downloads last month - 0 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
Related Keywords
uma 2 ase 2 metatomic 1 upet 1 mace 1 genetic-algorithm 1 basin-hopping 1 atomic-clusters 1 structure-optimization 1 computational-chemistry 1 gpuma 1 mlip 1 geometry-optimization 1 chemistry 1 ASE 1 VASP 1 DFT 1 machine-learning-potentials 1 adsorption 1 catalysis 1