pypi.org "pyscf" keyword
pyscf-opentrustregion 1.0.0
PySCF interface to OpenTrustRegion, a Reusable Library for Second-Order Trust Region Orbital Opti...1 version - Latest release: 1 day ago - 0 downloads last month - 5 stars on GitHub - 1 maintainer
aiida-pyscf 0.5.1
AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF).8 versions - Latest release: almost 3 years ago - 89 downloads last month - 24 stars on GitHub - 1 maintainer
dftd3 1.7.0
Python API of the DFT-D3 project14 versions - Latest release: 10 days ago - 3 dependent packages - 1 dependent repositories - 12.3 thousand downloads last month - 89 stars on GitHub - 2 maintainers
mdprep 0.5.6
Reproducible Amber preparation for proteins, ligands, metal centers, and OpenMM MD.10 versions - Latest release: 1 day ago - 15 downloads last month - 1 stars on GitHub - 1 maintainer
quantui 0.11.1
An open-source frontend for DFT and post-HF quantum chemistry with PySCF10 versions - Latest release: 5 days ago - 322 downloads last month - 2 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
11 versions - Latest release: about 1 month ago - 3 dependent packages - 1 dependent repositories - 9.02 thousand downloads last month - 232 stars on GitHub - 1 maintainer
dftd4 4.3.0
Python API of the DFT-D4 project11 versions - Latest release: about 1 month ago - 3 dependent packages - 1 dependent repositories - 9.02 thousand downloads last month - 232 stars on GitHub - 1 maintainer
pyscf-cli 0.1.0
Educational command-line interface to PySCF: run quantum chemistry calculations from a single XYZ...1 version - Latest release: 4 months ago - 9 downloads last month - 0 stars on GitHub - 1 maintainer
atomref-proatoms 2.0.0
Reproducible spherical proatomic radial density datasets and generator.1 version - Latest release: 4 months ago - 15 downloads last month - 0 stars on GitHub - 1 maintainer
pgsym 0.2.4
Point-group symmetry tools on the PySCF atomic-orbital basis5 versions - Latest release: 24 days ago - 35 downloads last month - 0 stars on GitHub - 1 maintainer
gqex 0.1.1
Generative Quantum Eigensolver eXtended — a scalable, RetNet-driven GQE-QSCI pipeline targeting ~...2 versions - Latest release: 5 months ago - 21 downloads last month - 0 stars on GitHub - 1 maintainer
exscf 0.6.0
Program for methods based on Projected Hartree-Fock1 version - Latest release: 7 months ago - 7 downloads last month - 10 stars on GitHub - 1 maintainer
qoro-pyscf 0.6.1
PySCF VQE plugin powered by Qoro Quantum — works on CPU, upgrade to GPU for speed1 version - Latest release: 8 months ago - 3 downloads last month - 5 stars on GitHub
qiskit-nature-pyscf 0.4.0
Qiskit Nature PySCF: Third-party integration plugin of Qiskit Nature + PySCF.5 versions - Latest release: over 2 years ago - 1 dependent repositories - 419 downloads last month - 22 stars on GitHub - 1 maintainer
pyscf-vscf 0.4.0
Variational anharmonic vibrational spectroscopy (DVR, VSCF, VCI) on PySCF potential and dipole su...12 versions - Latest release: 25 days ago - 50 downloads last month - 4 stars on GitHub - 1 maintainer
tencirchem 2024.11
Efficient quantum computational chemistry based on TensorCircuit5 versions - Latest release: almost 2 years ago - 23 downloads last month - 74 stars on GitHub - 2 maintainers
block2-mpi 0.5.4
An efficient MPO implementation of DMRG for quantum chemistry.19 versions - Latest release: about 1 month ago - 1 dependent repositories - 699 downloads last month - 128 stars on GitHub - 1 maintainer
block2 0.5.4
An efficient MPO implementation of DMRG for quantum chemistry.25 versions - Latest release: about 2 months ago - 4.22 thousand downloads last month - 128 stars on GitHub - 1 maintainer
benchmark-qc 0.1.0
Benchmark QC Hamiltonians (N2, FeS, U2)1 version - Latest release: 10 months ago - 15 downloads last month - 0 stars on GitHub - 1 maintainer
quasix 0.6.0
High-performance GW/BSE implementation with PySCF integration1 version - Latest release: 11 months ago - 12 downloads last month - 1 stars on GitHub - 1 maintainer
qcrun 2025.6.11
dft runner2 versions - Latest release: over 1 year ago - 48 downloads last month - 1 maintainer
pyautomr 0.3.1
Automatic MR based on PySCF8 versions - Latest release: 10 months ago - 72 downloads last month - 16 stars on GitHub - 1 maintainer
tencirchem-ng 2024.10
Efficient quantum computational chemistry based on TensorCircuit1 version - Latest release: almost 2 years ago - 45 downloads last month - 9 stars on GitHub - 1 maintainer
Related Keywords
quantum-chemistry
13
computational-chemistry
8
chemistry
5
quantum chemistry
5
quantum
3
computational chemistry
3
quantum-computing
3
PySCF
3
theoretical-chemistry
2
tensor-network
2
quantum-simulation
2
quantum-noise
2
quantum-circuit
2
python
2
nisq
2
jax
2
cupy
2
GPU
2
tj-model
2
dft
2
ase
2
dispersion-correction
2
fortran-package-manager
2
qcschema
2
ab-initio
2
bose-hubbard
2
density-matrix-renomalization-group
2
dmrg
2
fermi-hubbard
2
heisenberg-model
2
matrix-product-states
2
mrci
2
adapt-vqe
1
anharmonic-frequencies
1
gpu
1
gpu4pyscf
1
spectroscopy
1
vci
1
vibrational-spectroscopy
1
vscf
1
DFT
1
resp
1
anharmonic-analysis
1
GPU4PySCF
1
infrared spectroscopy
1
vibrational spectroscopy
1
anharmonic
1
DVR
1
VCI
1
ground-state
1
counter-poise-correction
1
VSCF
1
qmmm
1
protein
1
openmm
1
molecular-dynamics
1
metal
1
mcpb
1
ligand
1
amber
1
orbital-optimization
1
trust-region
1
optimization
1
workflows
1
aiida
1
viola
1
open-source
1
molecule-visualization
1
molecular-modeling
1
jupyter-notebook
1
hartree-fock
1
dft-calculations
1
computational-chemists
1
apptainer
1
frontend
1
voila
1
jupyter
1
openfermion
1
proatoms
1
open-data
1
electron-density
1
density-functional-theory
1
crystallography
1
basis-sets
1
atomic-radii
1
atomic-data
1
geometry optimization
1
self-consistent field
1
symmetry-adapted basis
1
irreducible representation
1
character table
1
group theory
1
molecular symmetry
1
point group
1
physics
1
nature
1
sdk
1
qiskit
1
cp2k
1
vasp
1