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

20K 81 36
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

9K 215 62
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

5K 110 33
block-hczhai
block2-mpi

An efficient MPO implementation of DMRG for quantum chemistry.

2K 110 33
QoroQuantum
qoro-maestro-pyscf

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

263 4 1
hebrewsnabla
pyautomr

Automatic MR based on PySCF

221 17 2
jeanwsr
exscf

Spin-projected Unrestricted Hartree-Fock program

204 10 1
tencent-quantum-lab
tencirchem

Quantum computational chemistry based on TensorCircuit

106 73 13
tensorcircuit
tencirchem-ng

Quantum computational chemistry based on TensorCircuit

101 9 6
QoroQuantum
qoro-pyscf

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

84 4 1