leetmaa / KMCLibLinks
A kinetic Monte Carlo Python/C++ library.
☆131Updated last year
Alternatives and similar repositories for KMCLib
Users that are interested in KMCLib are comparing it to the libraries listed below
Sorting:
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆75Updated 7 months ago
- 1D density functional theory code in Python☆135Updated 2 years ago
- kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier☆57Updated 7 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆85Updated 3 years ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆79Updated last month
- A grain boundary generation code☆69Updated last year
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆106Updated 10 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 2 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆87Updated last month
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- Materials science with Python at the atomic-scale☆213Updated last month
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆53Updated this week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- Open-source library for analyzing the results produced by ABINIT☆122Updated this week
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- JDFTx: software for joint density functional theory☆92Updated 2 months ago
- potfit force-matching code☆40Updated last year
- New ASE compliant Python interface to VASP☆132Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 9 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated 4 months ago
- ELATE: Elastic tensor analysis☆83Updated last year
- LAMMPS tutorials for both beginners and advanced users☆118Updated 3 weeks ago
- A Python library for building atomic neural networks☆116Updated 3 months ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆113Updated last year
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆54Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 7 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated last week