Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
awesome-qc-programs
https://github.com/hebrewsnabla/awesome-qc-programs
- fast_sscf - SCF
- deepmind/deepmind-research
- gimic
- BSE_k_ISDF.jl
- piecuch-group/cct3
- pyscf-ecCC-TCC
- aquarius
- theodore-qc
- susilehtola/erkale
- losc
- electronic-structure/SIRIUS
- QuantumPackage/qp2
- CCQC/Quax - order derivatives of popular electronic structure methods
- ValeevGroup/mpqc
- QuantumChemistry.jl
- fishjojo/pycosmosac - RS_py](https://github.com/TUHH-TVT/openCOSMO-RS_py)
- NEO-DFT
- ddPCM
- GQCP
- QMC-Cornell/CHAMP
- HartreeFockBogoliubov.jl
- GauXC
- exciting
- molsturm
- cppe
- ce-tddft - tddft](https://github.com/sheyua/RT-tddft), [rt_electronic_structure](https://github.com/DYehorova/rt_electronic_structure)
- cc-ats/qed-tddft
- ITDDFT_for_QE
- molgw - ccmt/PyGW)
- QUICK
- gamma
- aces4
- dftlibs/xcauto
- DiffiQult
- HelFEM
- HamiltonianPy
- qcserenity/serenity
- Multi-FED-FCD
- QuAcK
- sail-sg/jax_xc
- openrsp
- Warlocat/x2camf
- januseriksen/decodense
- shanghui/honpas
- deepmodeling/abacus-develop
- abinit
- PWDFT.jl
- wangenau/eminus
- ZhaoYilin/moha
- KST48
- PyVibMS
- pysisyphus
- ZimmermanGroup/pyGSM
- xopt
- hczhai/pyblock - preview](https://github.com/block-hczhai/block2-preview), [pyblock3-preview](https://github.com/block-hczhai/pyblock3-preview)
- quanp/OpenMolcas - bath CI), Block (DMRG), and CheMPS2 (DMRG)
- Dice
- shuaigroup/Renormalizer
- gkclab/libdmet_preview - DMET](https://github.com/SebWouters/QC-DMET), [fishjojo/pydmfet](https://github.com/fishjojo/pydmfet), [pDMET](https://github.com/hungpham2017/pDMET), [MoleOrbitalHybridAnalyst/DMET-preview](https://github.com/MoleOrbitalHybridAnalyst/DMET-preview), [yangdatou/pydmet](https://github.com/yangdatou/pydmet)
- DMFTwDFT - Yale/fcdmft](https://github.com/ZhuGroup-Yale/fcdmft)
- evangelistalab/forte
- CDFCI
- SinaMostafanejad/OpenRDM
- mcci
- graci
- hczhai/fci-siso
- BoothGroup/Vayesta
- ankit76/fp_afqmc - qmc/pauxy](https://github.com/pauxy-qmc/pauxy), [qmcpack](https://github.com/QMCPACK/qmcpack), [WagnerGroup/pyqmc](https://github.com/WagnerGroup/pyqmc), [deepqmc](https://github.com/deepqmc/deepqmc)
- hczhai/CSF
- DeepMoleNet
- naqs-for-quantum-chemistry
- diffqc/dqc
- reaction-network
- schnetpack
- DeepDFT
- SISSO
- OpenChem
- CrawfordGroup/MLQM
- mol-cycle-gan
- deepchem
- pcNN_mol
- deepmind/ferminet
- kspy-tddft
- dspoel/Toy-MD
- baopengbp/Teaching-Codes
- pyscf/naive-hci
- rchem
- rust-scf
- CrawfordGroup/pycc - cluster-equations](https://github.com/yangdatou/coupled-cluster-equations)
- pycdft
- awhite862/cqcpy
- lightspeed
- mqcPack
- cingchun/gvb
- EasyMPS
- stefabat/MolecularIntegrals - Davidson](https://github.com/jjgoings/McMurchie-Davidson), [EZSCF](https://github.com/XiaoLiu161147/EZSCF)
- ImplementingDFT
- tinydft
- gkclab/pickle
- kthpanor/echem
- sunqm/pbchf
- EinsumsInCpp
- hptt - Performance Tensor Transpose library
- ValeevGroup/BTAS
- ctf
- gracequantum/tensor
- tblis
- elsi-interface
- ITensorPySCF.jl
- cupy
- HDF5_utils
- jjgoings/davidson
- ybyygu/rust-lbfgs
- pybind11_numpy
- SciAlgs.jl
- LBFGSpp
- variational_mesh
- qop
- aalopes/secondQuant
- ValeevGroup/SeQuant
- SecondQuantization.jl
- awhite862/wick
- msaitow/SecondQuantizationAlgebra
- fevangelista/wicked
- grimme-lab/mctc-lib
- AaronTools.py
- qmflows
- JunboLu/CP2K_kit
- QuantumESPRESSOBase.jl - tools](https://github.com/aiidateam/qe-tools)
- bgw_qe_tools
- molpy
- wannier90_utilities
- yambopy
- CECget/VASP_scripts - Jia/VASP-script](https://github.com/Angel-Jia/VASP-script), [tamaswells/VASP_script](https://github.com/tamaswells/VASP_script), [VASPy](https://github.com/PytLab/VASPy), [vise](https://github.com/kumagai-group/vise)
- VASP2ABINIT
- pyDFTutils
- DFTK.jl
- qchem-parsers
- orbkit
- eronca/PYQCTools
- PySCF.jl
- brentp/bsub
- orca-oniom-accelerator
- GauEXTDFTD4
- jobage
- qcscine/autocas
- romankempt/aimstools
- pbcdft_pyscf_benchmarks
- grimme-lab/mstore
- ACCDB
- Collection_of_Frequency_Scale_Factors
- seunghoonlee89/Fe4S4_gen_CAS
- the-hampel/solid_input
- bench_density_gradient_wfn
- Active-space-model-for-PClusters - Iron-Sulfur-Clusters](https://github.com/zhendongli2008/Active-space-model-for-Iron-Sulfur-Clusters)
- HPQC-LABS/AI_ENERGIES
- mrauha/compchem_start
- quick-tutor-on-gpaw-gwbse
- siesta-project/tutorials
- Linear_Algebra_With_Python
- liu-chunzhang/an_introductory_tutorial_of_quantum_chemistry
- dralgroup/MLinQCbook22
- Tutorials_QE_and_eQE
- vmd_cube
- vmd-python
- ferricyanide
- moleview
- mayavi
- py3dmol
- 3Dmol.js
- ElectronVisualized
- asciiMol
Programming Languages
Keywords
quantum-chemistry
25
computational-chemistry
16
chemistry
14
density-functional-theory
12
python
10
electronic-structure
9
dft
8
hartree-fock
7
fortran
5
quantum-mechanics
5
physics
5
materials-science
5
ab-initio
4
gpu
4
tensor
4
computational-physics
3
tddft
3
deep-learning
3
cuda
3
machine-learning
3
julia
3
electronic-structure-calculations
3
optimization
2
quantum-espresso
2
greens-functions
2
kohn-sham
2
pytorch
2
scientific-computing
2
abinit
2
pyscf
2
quantum-chemistry-programs
2
tensors
2
computational-biology
2
simulation
2
mpi
2
drug-discovery
2
rust
2
rocm
2
visualization
2
quantum
2
cpp
2
strongly-correlated-systems
1
reduced-density-matrices
1
psi
1
forte
1
ambit
1
symbolic-regression
1
many-body-physics
1
dmft
1
density-matrix-embedding-theory
1