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:
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 3 weeks ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆19Updated last week
- Phonons from ML force fields☆23Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks 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
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Python interface for the zeo++ package☆12Updated last month
- Random symmetric initialization of crystals☆22Updated 7 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆25Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months 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 9 months ago
- ☆13Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 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 4 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- ML potentials via transfer learning☆19Updated 3 weeks ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 2 months ago
- Wyckoff Inorganic Crystal Generator Framework☆23Updated 6 months ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 10 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago