ftherrien / p2ptransLinks
An algorithm to match crystal structures atom-to-atom
☆53Updated 2 years ago
Alternatives and similar repositories for p2ptrans
Users that are interested in p2ptrans are comparing it to the libraries listed below
Sorting:
- ☆69Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Defect analysis modules for pymatgen☆56Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆22Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Phonons from ML force fields☆23Updated 3 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- python workflow toolkit☆43Updated last month
- Statistical Mechanics on Lattices☆89Updated last week
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago