PyRank

Pyscf Python Packages

Python packages with the GitHub topic pyscf. Sorted by relevance, with stars and monthly downloads.
dftd3
dftd3

Library first implementation of the D3 dispersion correction

12K 85 36
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

7K 225 61
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

5K 119 33
block-hczhai
block2-mpi

Efficient parallel quantum chemistry DMRG in MPO formalism

1K 119 33
QoroQuantum
qoro-maestro-pyscf

PySCF VQE plugin for the Maestro quantum simulator — works on CPU, upgrade to GPU for speed

366 4 1
hebrewsnabla
pyautomr

Automatic MR based on PySCF

309 18 2
elkins
orbital-play

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

252 1 0
tencent-quantum-lab
tencirchem

Efficient quantum computational chemistry based on TensorCircuit

187 73 14
jeanwsr
exscf

Program for methods based on Projected Hartree-Fock

181 10 1
tensorcircuit
tencirchem-ng

Quantum computational chemistry based on TensorCircuit

125 9 6
QoroQuantum
qoro-pyscf

PySCF VQE plugin powered by Qoro Quantum — works on CPU, upgrade to GPU for speed

124 4 1