Main repository for QMCPACK, an open-source production level many-body a...
Quantum circuits for simulations of quantum chemistry and materials.
Directory of Fortran codes on GitHub, arranged by topic
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Repo of resources to help learn about quantum computing.
Notebook-integrated tools for molecular simulation and visualization
Quantum chemistry program executor and IO standardizer (QCSchema).
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Geometry optimization code that includes the TRIC coordinate system
A distributed compute and database platform for quantum chemistry.
sGDML - Reference implementation of the Symmetric Gradient Domain Machin...
quacc is a flexible platform for computational materials science and qua...
QUICK: A GPU-enabled ab intio quantum chemistry software package
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction b...
Periodic table, physical constants, and molecule parsing for quantum che...