PyRank

Pyscf Python Packages

Python packages with the GitHub topic pyscf. Sorted by monthly downloads, with stars and forks.
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

17K 231 64
dftd3
dftd3

Library first implementation of the D3 dispersion correction

16K 87 38
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

10K 128 37
block-hczhai
block2-mpi

Efficient parallel quantum chemistry DMRG in MPO formalism

3K 128 37
The-Schultz-Lab
quantui

QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.

1K 2 2
diogovalada
pyscf-vscf

A Python package for variational anharmonic vibrational calculations with PySCF

334 4 1
hebrewsnabla
pyautomr

Automatic MR based on PySCF

178 18 2
QoroQuantum
qoro-maestro-pyscf

A Qoro Solver for PySCF

175 5 2
tencent-quantum-lab
tencirchem

Quantum computational chemistry based on TensorCircuit

114 75 14
jeanwsr
exscf

Spin-projected Unrestricted Hartree-Fock program

94 10 1
elkins
orbital-play

Interactive 3D molecular orbital visualization and real-time quantum chemistry solver for education.

93 1 0
DeloneCommons
atomref-proatoms

Reproducible spherical proatomic radial electron-density datasets for atom-centered theoretical-chemistry and crystallographic models.

93 0 0
tensorcircuit
tencirchem-ng

Quantum computational chemistry based on TensorCircuit

57 9 6
QoroQuantum
qoro-pyscf

A Qoro Solver for PySCF

53 5 2