glotzerlab / hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
☆336Updated this week
Related projects ⓘ
Alternatives and complementary repositories for hoomd-blue
- Powerful, efficient particle trajectory analysis in scientific Python.☆279Updated this week
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆302Updated 2 months ago
- DFTB+ general package for performing fast atomistic simulations☆332Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆349Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆254Updated 2 weeks ago
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆202Updated this week
- C library for finding and handling crystal symmetries☆283Updated this week
- Domain specific library for electronic structure calculations☆127Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆291Updated last week
- n2p2 - A Neural Network Potential Package☆223Updated last month
- i-PI: a universal force engine☆232Updated last week
- A hierarchical, component based molecule builder☆173Updated last week
- Packmol - Initial configurations for molecular dynamics simulations☆227Updated 2 weeks ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆365Updated this week
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆105Updated 3 years ago
- Collective variables library for molecular simulation and analysis programs☆209Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆164Updated this week
- Development version of plumed 2☆363Updated this week
- LAMMPS tutorials for Beginners☆335Updated last year
- Conversion tool for molecular simulations☆188Updated 4 months ago
- NWChem: Open Source High-Performance Computational Chemistry☆506Updated this week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆341Updated 2 weeks ago
- Computational Crystallography Toolbox☆224Updated this week
- Materials science with Python at the atomic-scale☆186Updated 3 weeks ago
- Combining Psi4 and Numpy for education and development.☆345Updated 10 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆150Updated last month
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆230Updated 2 weeks ago
- LAMMPS inputs and data files☆232Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆400Updated 2 months ago