enze-chen / gripLinks
Grand canonical optimization of grain boundary phases.
☆30Updated 7 months ago
Alternatives and similar repositories for grip
Users that are interested in grip are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- ☆100Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Band structure unfolding made easy!☆58Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated this week
- Phonons from ML force fields☆23Updated 5 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A python library for calculating materials properties from the PES☆127Updated this week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆20Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆90Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- Defect analysis modules for pymatgen☆60Updated this week
- ☆45Updated 7 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated 9 months ago
- Statistical Mechanics on Lattices☆90Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago