xtalopt / randSpgLinks
Random symmetric initialization of crystals
☆23Updated 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 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- ☆22Updated 2 years ago
- ☆17Updated 6 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
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- An interactive viewer☆14Updated 5 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 3 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- ☆69Updated 2 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 3 months ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Quick tools for materials chemistry☆19Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- VASP Integrated Supporting Environment☆24Updated this week