ftherrien / p2ptrans
An algorithm to match crystal structures atom-to-atom
☆52Updated 2 years ago
Alternatives and similar repositories for p2ptrans:
Users that are interested in p2ptrans are comparing it to the libraries listed below
- Band structure unfolding made easy!☆46Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- ☆66Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- Random symmetric initialization of crystals☆20Updated 7 years ago
- Defect analysis modules for pymatgen☆47Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆38Updated 5 months ago
- ☆36Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Some ongoing projects in Zhu's group☆27Updated 11 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated last week
- Tools for Phono(3)py power users.☆32Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- ☆29Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆46Updated last month
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆24Updated 10 months ago
- ☆20Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆71Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated 2 months ago