xtalopt / randSpgLinks
Random symmetric initialization of crystals
☆22Updated 7 years ago
Alternatives and similar repositories for randSpg
Users that are interested in randSpg are comparing it to the libraries listed below
Sorting:
- Phonons from ML force fields☆23Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- ☆17Updated 4 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆19Updated last week
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- ☆22Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- ☆68Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- An interactive viewer☆14Updated 5 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆24Updated last month
- ☆18Updated 4 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year