caneparesearch / kMCpyLinks
☆27Updated 2 weeks ago
Alternatives and similar repositories for kMCpy
Users that are interested in kMCpy are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- ☆45Updated 5 years ago
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- 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
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Tutorials for using the pymatgen library☆62Updated 6 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆23Updated 5 months ago
- ☆30Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆31Updated 2 months ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Generate random alloys and compute various properties☆63Updated last year
- ☆60Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- ☆71Updated 7 months ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year