IonRepo / IonDiffLinks
Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
☆13Updated this week
Alternatives and similar repositories for IonDiff
Users that are interested in IonDiff are comparing it to the libraries listed below
Sorting:
- A Benchmarking Framework for Crystal GNNs☆18Updated last year
- Phonons from ML force fields☆21Updated 2 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 5 months ago
- zeo++ fork of the LSMO☆15Updated 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 last month
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆17Updated 2 weeks ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 11 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 4 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 7 months ago
- Quick tools for materials chemistry☆17Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 7 months ago
- 2017-09-26 Linux source.☆13Updated 3 years ago
- ☆17Updated 4 years ago
- Python interface for the zeo++ package☆10Updated 10 months ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 3 weeks 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 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 7 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆17Updated 2 weeks ago
- ☆12Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- Reproduction of CGCNN for predicting material properties☆18Updated this week
- Generate symmetrized force constants☆21Updated 2 weeks ago