akohlmey / lammpsLinks
Axel Kohlmeyer's development repository of the LAMMPS MD software package
☆12Updated this week
Alternatives and similar repositories for lammps
Users that are interested in lammps are comparing it to the libraries listed below
Sorting:
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- The future of Packmol☆35Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- python workflow toolkit☆40Updated 4 months ago
- Many-body dispersion library☆55Updated 8 months ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- LAMMPS tutorials for both beginners and advanced users: the article☆24Updated 2 weeks ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆21Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated last week
- Tools to interface ChIMES with various external codes.☆22Updated 3 weeks ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Library first implementation of the D3 dispersion correction☆66Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A simple cube file viewer based on pythreejs☆24Updated last year
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆42Updated this week
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆82Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 3 weeks ago
- Yet Another extended Hueckel Molecular Orbital Package☆25Updated 2 months ago
- Tools for machine learnt interatomic potentials☆30Updated this week