IonRepo / IonDiff
Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
☆11Updated 2 months ago
Alternatives and similar repositories for IonDiff:
Users that are interested in IonDiff are comparing it to the libraries listed below
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 3 weeks ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Phonons from ML force fields☆17Updated 2 months 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 last year
- Collective atomic modulation analysis with irreducible space-group representation☆15Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated 2 months ago
- ☆20Updated last year
- An interactive viewer☆13Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Tools for machine learnt interatomic potentials☆22Updated this week
- A general parser for VASP☆13Updated last week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- ☆18Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Generate symmetrized force constants☆20Updated this week
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last week
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆19Updated 3 months ago