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:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Phonons from ML force fields☆23Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- ☆18Updated 4 years ago
- ☆17Updated 4 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- ☆22Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- An interactive viewer☆14Updated 5 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated last month
- VASP Integrated Supporting Environment☆24Updated 3 months ago
- ☆69Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago