caneparesearch / kMCpy
☆17Updated 2 months ago
Alternatives and similar repositories for kMCpy:
Users that are interested in kMCpy are comparing it to the libraries listed below
- ☆34Updated 3 months ago
- Examples demonstrating how to reproduce the results in the paper.☆50Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- ASE interface for fully constant potential with VASP☆29Updated 3 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆19Updated 4 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆18Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 9 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Visualize vibrational modes from VASP calculations☆37Updated last week
- ☆41Updated 6 years ago
- ☆64Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 5 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆20Updated last year
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆19Updated last month
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 3 months ago
- ☆39Updated 10 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last week
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 4 months ago
- updated constant potential plugin for LAMMPS☆37Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- Generate random alloys and compute various properties☆48Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- ☆34Updated last month
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆27Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated 2 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆51Updated 9 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆31Updated 2 years ago