Data

Tools

Indexes

Applications

Experiments

Packages

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

pypi.org "geometry-optimization" keyword

sella 2.6.0
Saddle point optimization for molecular systems
21 versions - Latest release: 2 months ago - 2 dependent packages - 1 dependent repositories - 10.7 thousand downloads last month - 183 stars on GitHub - 2 maintainers
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
complax 1.1.2
A Python tool for automating microsolvation and geometry optimization using xTB.
4 versions - Latest release: 2 months ago - 149 downloads last month - 0 stars on GitHub - 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
Related Keywords
uma 3 mlip 3 transition-state 2 plugin 2 orb 2 machine-learning-interatomic-potential 2 mace 2 aimnet 2 chemistry 2 geometry optimization 1 xtb 1 g16 1 microsolvation 1 compchem 1 workflows 1 saddle-point 1 python 1 computational-chemistry 1 fairchem 1 ase 1 gpuma 1 orca 1