pypi.org "psi4" keyword
psiresp 0.4.2
RESP with inter- and intra-molecular constraints in Psi4.9 versions - Latest release: over 4 years ago - 1 dependent package - 1 dependent repositories - 50 downloads last month - 32 stars on GitHub - 1 maintainer
psi4-step 2026.10.24
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi445 versions - Latest release: 14 days ago - 1 dependent repositories - 298 downloads last month - 5 stars on GitHub - 1 maintainer
aarontools 1.1
Tools for measuring and manipulating molecular structures21 versions - Latest release: almost 2 years ago - 1 dependent repositories - 275 downloads last month - 63 stars on GitHub - 1 maintainer
radonpy-pypi 0.2.11
RadonPy is a Python library to automate physical property calculations for polymer informatics.6 versions - Latest release: 11 months ago - 797 downloads last month - 283 stars on GitHub - 1 maintainer
moleking 1.6.0
A pybind11-powered toolkit that brings theoretical chemistry constructs (molecules, atoms, Gaussi...8 versions - Latest release: 9 months ago - 61 downloads last month - 2 maintainers
Related Keywords
chemistry
2
computational-chemistry
2
gaussian
2
molecular-dynamics
2
python
2
CCSD
1
computational-materials-science
1
molssi
1
molssi-seamm
1
pybind11
1
molecules
1
polymer informatics
1
molecular dynamics
1
data-driven-design
1
data-science
1
high-throughput-computing
1
lammps
1
materials-informatics
1
materials-science
1
modeling
1
molecular-dynamics-simulation
1
polymer
1
polymer-informatics
1
polymer-simulation
1
rdkit
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simulation
1
atomic-charges
1
computational
1
utility
1
catalysis
1
compchem
1
density-functional-theory
1
dft
1
dft-calculations
1
ir-spectra
1
orca-quantum-chemistry
1
quantum-chemistry
1
quantum-chemistry-automation
1
quasi-harmonic-approximation
1
rrho
1
steric-parameters
1
sterimol-parameters
1
thermochemistry
1
vibrational-entropies
1
SEAMM
1
plug-in
1
flowchart
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Psi4
1
DFT
1
quantum chemistry
1