Similar repositories to cdsgroup/qcdb:
cdsgroup/qcdb
github
similar
exaloop/codon
github
similar
loriab/qcdb
github
similar
ReactionMechanismGenerator/AutoTST
github
similar
theochem/chemtools
github
similar
cyllab/CalcUS
github
similar
Frank-LIU-520/DeepMoleNet
github
similar
sharc-md/sharc
github
similar
ValeevGroup/mpqc
github
similar
SCM-NV/qmflows
github
similar
atomistic-machine-learning/SchNOrb
github
similar
QuantumPackage/qp2
github
similar
ChiCheng45/Gaussium
github
similar
schrodinger/gpusimilarity
github
similar
diffqc/dqc
github
similar
theochem/iodata
github
similar
ifding/graph-neural-networks
github
similar
rpmuller/pyquante2
github
similar
mojaie/MolecularGraph.jl
github
similar
Autodesk/molecular-design-toolkit
github
similar
bp-kelley/descriptastorus
github
similar
brain-research/mpnn
github
similar
PytLab/VASPy
github
similar
Roger-luo/Brochure.jl
github
similar
CrawfordGroup/ProgrammingProjects
github
similar
cclib/cclib
github
similar
ReactionMechanismGenerator/RMG-Py
github
similar
OpenChemistry/avogadrolibs
github
similar
BenevolentAI/guacamol
github
similar
SINGROUP/dscribe
github
similar
nwchemgit/nwchem
github
similar
Open-Catalyst-Project/ocp
github
similar
atomistic-machine-learning/schnetpack
github
similar
ofiwg/libfabric
github
similar
psi4/psi4
github
similar
Mariewelt/OpenChem
github
similar
openpbs/openpbs
github
similar
openhpc/ohpc
github
similar
lmmentel/awesome-python-chemistry
github
similar
openbabel/openbabel
github
similar