khavernathy / mcmdLinks
Monte Carlo and Molecular Dynamics Simulation Package
☆88Updated 10 months ago
Alternatives and similar repositories for mcmd
Users that are interested in mcmd are comparing it to the libraries listed below
Sorting:
- A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models☆50Updated 6 months ago
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆64Updated 3 years 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
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆85Updated last year
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆84Updated 3 years ago
- Developer repository for the LATTE code☆45Updated last month
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆77Updated 4 months ago
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Updated this week
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆69Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 9 months ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆82Updated this week
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated 3 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆41Updated 3 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated 2 weeks ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- ARC - Automatic Rate Calculator☆45Updated last week
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated 2 months ago
- ASE density-functional tight-binding calculator☆66Updated 4 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- JDFTx: software for joint density functional theory☆90Updated this week
- Lammps tutorial: graphene simulations☆32Updated 4 years ago
- LAMMPS input from lammpstutorials.github.io☆42Updated last month
- Constant potential method in LAMMPS☆50Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Kinetic Monte Carlo Simulator☆30Updated 4 years ago