ExaChem / exachem
Open Source Exascale Computational Chemistry Software
☆25Updated 3 weeks ago
Alternatives and similar repositories for exachem:
Users that are interested in exachem are comparing it to the libraries listed below
- optking: A molecular geometry optimization program☆23Updated last week
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- Code generator for simint vectorized integrals☆28Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 5 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 9 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- Reusable DFT Grids for the Masses☆15Updated last year
- MultiResolution Chemistry☆31Updated 2 weeks ago
- Library for local orbital scaling correction (LOSC).☆16Updated 7 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 8 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated this week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 3 months ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated 2 months ago
- An API for the Polarizable Continuum Model☆33Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- ☆20Updated 2 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Hartree-Fock Python☆17Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated last week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆19Updated 2 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- This is a mirror. Please check our main website on gitlab.☆27Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last week
- C++ and Python library for Polarizable Embedding☆22Updated 5 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated 2 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago