IonRepo / IonDiffLinks
Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.
☆14Updated 3 weeks ago
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☆20Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 4 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated 2 months ago
- An interactive viewer☆14Updated 5 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- VASP Integrated Supporting Environment☆27Updated 2 months ago
- Tools for machine learnt interatomic potentials☆42Updated this week
- Alchemical machine learning interatomic potentials☆32Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 2 months ago
- Python interface for the zeo++ package☆15Updated 5 months ago
- ☆10Updated 3 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated this week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆16Updated 2 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆34Updated 3 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…☆21Updated last year