caneparesearch / kMCpy
☆19Updated 4 months ago
Alternatives and similar repositories for kMCpy:
Users that are interested in kMCpy are comparing it to the libraries listed below
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 9 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated 2 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆28Updated 4 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆23Updated 2 months ago
- ☆36Updated 5 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- An interactive viewer☆13Updated 4 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 6 months ago
- zeo++ fork of the LSMO☆12Updated 2 years ago
- ☆16Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 3 weeks ago
- Heat capacity predictor for porous materials☆13Updated 9 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago
- ☆42Updated 4 years ago
- ☆25Updated 3 months ago
- ☆41Updated 6 years ago