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☆69Updated 5 months ago
- Phonon anharmonicity analysis from molecular dynamics☆127Updated 7 months ago
- kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier☆57Updated 7 years ago
- New ASE compliant Python interface to VASP☆130Updated 3 years ago
- A grain boundary generation code☆67Updated last year
- JDFTx: software for joint density functional theory☆90Updated last week
- Python interface for VASP☆83Updated this week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆112Updated last year
- 我盗版我自己☆70Updated 2 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆84Updated 3 years ago
- Solvation model for the plane wave DFT code VASP.☆150Updated 10 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 10 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆51Updated last week
- Source code of the Kinetic Monte Carlo MMonCa, available for diffusion of dopants in crystalline materials and simulation of epitaxial gr…☆27Updated 2 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆169Updated last week
- Open-source library for analyzing the results produced by ABINIT☆121Updated last week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆164Updated last month
- Fermi surface generation, analysis and visualisation.☆95Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- Lattice gas Monte Carlo simulation code☆32Updated 4 years ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆105Updated 7 months ago
- An efficient deterministic solver for phonon BTE☆30Updated last month
- A module for ASE for elastic constants calculation.☆42Updated 4 months ago
- Some scripting tools used for lammps input or output☆58Updated 2 weeks ago
- A simulation package of phonon-phonon interaction related properties☆138Updated this week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆77Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago