msehabibur / defect_GNN_gen_1
Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks
☆14Updated 3 months ago
Alternatives and similar repositories for defect_GNN_gen_1:
Users that are interested in defect_GNN_gen_1 are comparing it to the libraries listed below
- Atomistic Calculations on Quantum Computers☆16Updated 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 last year
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 2 months ago
- A simple walkthrough and template for NEB runs on VASP.☆14Updated 3 years ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 3 months ago
- Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble☆17Updated last year
- ☆27Updated last year
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 months ago
- Deep learning framework for atomistic image data☆33Updated 2 months ago
- Some examples of using pymatgen code☆22Updated 6 months ago
- MatDeepLearn for DOS prediction☆23Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- This repo contains data files and code used for tutorial MD00 at the MRS spring meeting 2023.☆12Updated 3 weeks ago
- JARVIS-AIMS workshop☆11Updated 8 months ago
- Band structure unfolding made easy!☆49Updated 3 weeks ago
- Machine Learning Package Targeted for Amorphous Materials.☆19Updated 4 years ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆11Updated 5 years ago
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated 11 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 weeks ago
- Generate random alloys and compute various properties☆53Updated 4 months ago
- A software to calculate thermal conductivity quickly and accurately☆34Updated 5 years ago
- A synthesis planning algorithm designed by Jiadong Chen, Wenhao Sun, in University of Michigan.☆16Updated 7 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 8 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- ☆20Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year