caneparesearch / kMCpyLinks
☆29Updated 2 weeks ago
Alternatives and similar repositories for kMCpy
Users that are interested in kMCpy are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- ☆46Updated 5 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- ☆75Updated 9 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Grand canonical optimization of grain boundary phases.☆31Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Updated 3 months ago
- ☆51Updated last week
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆24Updated 7 months ago
- Generate random alloys and compute various properties☆66Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆45Updated 7 years ago
- ☆30Updated 3 years ago
- ☆64Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆41Updated 10 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- ASE interface for fully constant potential with VASP☆42Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 3 years ago
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- ☆36Updated 4 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year