khavernathy / mcmdLinks
Monte Carlo and Molecular Dynamics Simulation Package
☆88Updated 11 months ago
Alternatives and similar repositories for mcmd
Users that are interested in mcmd are comparing it to the libraries listed below
Sorting:
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆65Updated 4 years ago
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆50Updated 7 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆85Updated 3 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated last week
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated 4 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆86Updated last month
- Developer repository for the LATTE code☆45Updated 3 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated last week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆78Updated last month
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- Atomistic Manipulation Toolkit☆36Updated last week
- Main ESPResSo++ repository☆44Updated 7 months ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆42Updated 3 years ago
- Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…☆47Updated 2 years ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆190Updated this week
- Open-source library for analyzing the results produced by ABINIT☆121Updated this week
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆73Updated 6 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- A kinetic Monte Carlo Python/C++ library.☆131Updated last year
- JDFTx: software for joint density functional theory☆91Updated last month
- LAMMPS tutorials for both beginners and advanced users☆117Updated this week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆113Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- A framework for processing adsorption data and isotherm fitting☆74Updated 4 months ago
- Atomistic Manipulation Toolkit☆90Updated last week
- A Python library to calculate elastic properties of materials.☆59Updated 3 years ago