leetmaa / KMCLib
A kinetic Monte Carlo Python/C++ library.
☆127Updated 11 months ago
Alternatives and similar repositories for KMCLib:
Users that are interested in KMCLib are comparing it to the libraries listed below
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆64Updated 2 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆81Updated 3 years ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆46Updated this week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆109Updated last year
- A grain boundary generation code☆62Updated last year
- kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier☆56Updated 6 years ago
- Phonon anharmonicity analysis from molecular dynamics☆119Updated 4 months ago
- Fermi surface generation, analysis and visualisation.☆93Updated last week
- JDFTx: software for joint density functional theory☆85Updated last month
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆100Updated 5 months ago
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial gr…☆22Updated last week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆73Updated last year
- A module for ASE for elastic constants calculation.☆41Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆66Updated 7 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆71Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software …☆20Updated 4 years ago
- Course materials for NANO 106 - Crystallography of Materials☆34Updated 2 years ago
- potfit force-matching code☆34Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆163Updated last week
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- 我盗版我自己☆71Updated last year
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆69Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆67Updated last year
- Python interface for VASP☆81Updated this week
- Solvation model for the plane wave DFT code VASP.☆148Updated 7 months ago
- Lammps tutorial: graphene simulations☆30Updated 4 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆153Updated last year
- A MATLAB program for simulating film growth using Kinetic Monte Carlo.☆15Updated 4 years ago