Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
pypi.org "quantum chemistry" keyword
gqcconstraints 1.1.1
This library build on GQCP provides easy to work with utilities in order to perform constrained q...5 versions - Latest release: 9 months ago - 23 downloads last month - 1 maintainer
psi4-step 2024.3.17
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi428 versions - Latest release: 2 months ago - 1 dependent repositories - 387 downloads last month - 3 stars on GitHub - 1 maintainer
wailord 0.0.2
Wailord is a python library to interact with ORCA2 versions - Latest release: over 3 years ago - 1 dependent repositories - 27 downloads last month - 6 stars on GitHub - 1 maintainer
tad-mctc 0.1.5
Torch Autodiff Utility13 versions - Latest release: 18 days ago - 4 dependent packages - 5.64 thousand downloads last month - 0 stars on GitHub - 1 maintainer
resultsfile 2.4
Module for reading output files of quantum chemistry codes.6 versions - Latest release: over 2 years ago - 1 dependent repositories - 266 downloads last month - 2 stars on GitLab.com - 1 maintainer
qmllib 1.0.1
Python/Fortran toolkit for representation of molecules and solids for machine learning of propert...2 versions - Latest release: about 2 months ago - 20 downloads last month - 6 stars on GitHub - 1 maintainer
vqepy 1.0.1
An open source Python package for molecular and condensed matter VQE research3 versions - Latest release: 3 months ago - 27 downloads last month - 1 stars on GitHub - 1 maintainer
sac2021 0.0.3
5th solution for Samsung AI Challenge for Scientific Discovery (2021)2 versions - Latest release: about 1 year ago - 14 downloads last month - 0 stars on GitHub - 1 maintainer
hoax 1.0.0
Hyperparemeter Optimzation Algorithms Explorer1 version - Latest release: almost 2 years ago - 2 dependent repositories - 12 downloads last month - 0 stars on GitHub - 1 maintainer
natorbs 1.0.2
Quantum-chemical utility for computing natural orbitals2 versions - Latest release: about 2 years ago - 1 dependent repositories - 17 downloads last month - 1 maintainer
exatomic 0.6.0
A unified platform for theoretical and computational chemists.7 versions - Latest release: about 1 year ago - 2 dependent repositories - 46 downloads last month - 16 stars on GitHub - 3 maintainers
chemtools 0.9.2
Python tools for quantum chemical calculations3 versions - Latest release: over 3 years ago - 1 dependent repositories - 54 downloads last month - 17 stars on GitHub - 1 maintainer
packaging-extrapolation 1.0.2
Extrapolation methods for complete basis sets22 versions - Latest release: 23 days ago - 234 downloads last month - 1 stars on GitHub - 1 maintainer
pegamoid 2.8.4
Orbital viewer for OpenMolcas33 versions - Latest release: 7 months ago - 1 dependent repositories - 577 downloads last month - 9 stars on GitLab.com - 1 maintainer
auger-oca 2.0.0
An Auger tool based on the one-center approximatio to be used with OpenMolcas3 versions - Latest release: about 1 year ago - 28 downloads last month - 84 stars on GitLab.com - 1 maintainer
Related Keywords
quantum-chemistry
5
chemistry
4
computational-chemistry
3
python
2
cheminformatics
2
machine learning
2
basis set
2
visualization
2
solution
1
molecule
1
molecular-property-prediction
1
dacon
1
challenge
1
molecular property prediction
1
artificial intelligence
1
variational-quantum-eigensolver
1
quantum-simulation
1
quantum-computing
1
condensed-matter-physics
1
constraints
1
optimzation
1
natural orbitals
1
nocv
1
jupyter notebook
1
theoretical-physics
1
optimization
1
molecular physics
1
basis-set
1
gamessus
1
gaussian
1
molecular-simulation
1
molpro
1
extrapolation
1
physics
1
GQCP
1
SEAMM
1
plug-in
1
flowchart
1
Psi4
1
DFT
1
CCSD
1
computational-materials-science
1
molssi
1
molssi-seamm
1
psi4
1
wailord
1
orca
1
orca-quantum-chemistry
1
pytorch
1
autograd
1
computational chemistry
1
automatic-differentiation
1
GAMESS
1
Gaussian
1
qml
1
kernel
1
krr
1
machine-learning
1
quantum
1
variational methods
1
condensed matter
1