pypi.org "ORCA" keyword
cadmia 0.3.0
CADMIA — Computational Agent-Driven Molecular Intelligence Architecture1 version - Latest release: 14 days ago - 0 downloads last month - 1 maintainer
molop 0.2.21
A Python library and command-line tool for parsing and processing computational chemistry files.21 versions - Latest release: 18 days ago - 1.11 thousand downloads last month - 7 stars on GitHub - 1 maintainer
quasar-core 0.4.0
Autonomous agentic system for atomistic computational chemistry research4 versions - Latest release: 6 months ago - 26 downloads last month - 21 stars on GitHub - 1 maintainer
orbitsi 0.1.2
OrbitSI: An Orbit-based Algorithm for the Subgraph Isomorphism Search Problem3 versions - Latest release: over 1 year ago - 53 downloads last month - 1 maintainer
vieworca 0.4.0
This program is designed to allow the user to inspect calculations from ORCA. This is to be used ...5 versions - Latest release: 4 months ago - 23 downloads last month - 3 stars on GitHub - 1 maintainer
pyconsolv 1.0.6
A package for conformer generation of transition-metal-containing complexes19 versions - Latest release: almost 3 years ago - 67 downloads last month - 32 stars on GitHub - 1 maintainer
mcpoly 0.6.1
Useful tools for Computational Chemistry for polymers22 versions - Latest release: about 3 years ago - 177 downloads last month - 1 stars on GitHub - 1 maintainer
Related Keywords
DFT
2
computational-chemistry
2
computational chemistry
2
Mechanical Property
1
Simulation
1
Solvation
1
Transition metals
1
AI-agents
1
LLM
1
atomistic-simulation
1
autonomous-agents
1
materials-science
1
molecular-dynamics
1
quantum-espresso
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high-throughput
1
scientific-computing
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Gaussian
1
cheminformatics
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parser
1
quantum chemistry
1
xTB
1
xyz2mol
1
Computational Chemistry
1
graphlets
1
orbits
1
subgraph isomorphism
1
EVOKE
1
conceptual DFT
1
Fukui functions
1
adsorption
1
heterogeneous catalysis
1
nanoclusters
1
atomic-simulation-environment
1
AmberTools
1
Conformer
1
Explicit Solvent
1
Generator
1
MCPB
1
Parametrization
1
PyConSolv
1