leetmaa / KMCLibLinks
A kinetic Monte Carlo Python/C++ library.
☆133Updated last year
Alternatives and similar repositories for KMCLib
Users that are interested in KMCLib are comparing it to the libraries listed below
Sorting:
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆77Updated last month
- 1D density functional theory code in Python☆140Updated 2 years ago
- kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier☆58Updated 7 years ago
- A grain boundary generation code☆79Updated 2 years ago
- ELATE: Elastic tensor analysis☆87Updated 2 months ago
- New ASE compliant Python interface to VASP☆135Updated 3 years ago
- Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt☆109Updated 3 weeks ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆123Updated 2 years ago
- 我盗版我自己☆74Updated 2 years ago
- Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial gr…☆30Updated last month
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Updated 2 years ago
- Python interface for VASP☆88Updated this week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆86Updated this week
- JDFTx: software for joint density functional theory☆96Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆134Updated 2 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 2 weeks ago
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆113Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- LAMMPS tutorials for both beginners and advanced users☆128Updated 2 months ago
- Python Cp2k interface☆99Updated 3 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆91Updated last month
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆76Updated 2 weeks ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆175Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- generator of simple atomistic models☆28Updated 7 years ago