enze-chen / gripLinks
Grand canonical optimization of grain boundary phases.
☆24Updated 2 months ago
Alternatives and similar repositories for grip
Users that are interested in grip are comparing it to the libraries listed below
Sorting:
- A command line tool written in Python/C++ for finding optimized SQS structures☆49Updated 2 weeks ago
- Defect analysis modules for pymatgen☆49Updated last week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 6 months ago
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- A python library for calculating materials properties from the PES☆95Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆84Updated last week
- ☆67Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆99Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆22Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- ☆87Updated 7 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- ☆44Updated 9 months ago
- ☆17Updated 4 years ago
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 3 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- ☆26Updated 6 months ago
- A Python library and command line interface for automated free energy calculations☆80Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 8 months ago