hspark1212 / crystal-gnnLinks
A Benchmarking Framework for Crystal GNNs
☆20Updated last year
Alternatives and similar repositories for crystal-gnn
Users that are interested in crystal-gnn are comparing it to the libraries listed below
Sorting:
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 4 months ago
- Phonons from ML force fields☆23Updated last month
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Python interface for the zeo++ package☆12Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 weeks ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆15Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 2 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…☆23Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆13Updated 2 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- materials science related animations☆11Updated 7 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 11 months ago
- Reproduction of CGCNN for predicting material properties☆22Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 9 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last week