ExaChem / exachemLinks
Open Source Exascale Quantum Chemistry Software
☆28Updated last month
Alternatives and similar repositories for exachem
Users that are interested in exachem are comparing it to the libraries listed below
Sorting:
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated this week
- optking: A molecular geometry optimization program☆25Updated 3 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated 2 weeks ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Reusable DFT Grids for the Masses☆19Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A modern C++ library for high-performance configuration interaction methods☆19Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 2 months ago
- Many-body dispersion library☆56Updated last month
- Gold-Standard Chemical Database 138 (GSCDB138)☆26Updated last week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆54Updated last week
- MultiResolution Chemistry☆37Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 2 weeks ago
- MPI parallelization for PySCF☆34Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- Hartree-Fock Python☆20Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 7 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- This is a mirror. Please check our main website on gitlab.☆29Updated last week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated last year
- Donostia Natural Orbital Functional Software☆21Updated last month
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago