nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
☆536Updated last week
Alternatives and similar repositories for nwchem:
Users that are interested in nwchem are comparing it to the libraries listed below
- Semiempirical Extended Tight-Binding Program Package☆635Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,039Updated this week
- DFTB+ general package for performing fast atomistic simulations☆351Updated this week
- Combining Psi4 and Numpy for education and development.☆360Updated last year
- Quantum chemistry and solid state physics software package☆919Updated this week
- Parsers and algorithms for computational chemistry logfiles☆355Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆176Updated 2 weeks ago
- general GTO integrals for quantum chemistry☆218Updated 7 months ago
- Python module for quantum chemistry☆1,326Updated this week
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆218Updated last month
- Development version of plumed 2☆415Updated this week
- i-PI: a universal force engine☆253Updated last week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆159Updated 2 months ago
- n2p2 - A Neural Network Potential Package☆235Updated 2 weeks ago
- C library for finding and handling crystal symmetries☆308Updated last week
- Packmol - Initial configurations for molecular dynamics simulations☆253Updated this week
- A repository for quantum chemistry basis sets☆169Updated last month
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆329Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆358Updated 6 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆236Updated 3 weeks ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆281Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆424Updated 3 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆314Updated this week
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆315Updated 7 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆332Updated last week
- Files used in TMP Chem videos on computational chemistry☆226Updated 5 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆379Updated this week
- Collective variables library for molecular simulation and analysis programs☆218Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆227Updated last week
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆365Updated this week