hspark1212 / crystal-gnn
A Benchmarking Framework for Crystal GNNs
☆17Updated last year
Alternatives and similar repositories for crystal-gnn:
Users that are interested in crystal-gnn 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 last week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 2 months ago
- Phonons from ML force fields☆17Updated 2 months ago
- Python interface for the zeo++ package☆9Updated 6 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated 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 11 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
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- ☆15Updated 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…☆17Updated 3 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- Random symmetric initialization of crystals☆20Updated 7 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 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
- Tools for machine learnt interatomic potentials☆21Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 4 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 7 months ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated this week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆15Updated last month