Accelerating Defect Prediction in Semiconductors Using Graph Neural Networks
☆15Dec 9, 2024Updated last year
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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 4 months ago
- ☆10Mar 29, 2023Updated 3 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- TDEP Tutorials☆37Jun 1, 2025Updated 11 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 3 months ago
- 利用知识图谱嵌入模型研究阿尔茨海默病的药物重定位.☆11May 15, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Theory Infused Neural Network☆11Apr 30, 2026Updated last week
- Physics-incorporated Graph Neural Network Using Dynamic Higher-Order Spatio-temporal Graphs for Multivariate Time Series Imputation☆16Apr 17, 2026Updated 3 weeks ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- Supervised Regression using SVR and Neural Networks for Early Prediction of End-of-Life in Lithium-ion Batteries☆12Dec 24, 2023Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆46Dec 2, 2025Updated 5 months ago
- Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize dat…☆16Aug 18, 2021Updated 4 years ago
- Jupyter-notebooks for the course Advanced Computational Methods in Physics 2024: Quantum many-body and tensor networks (Aalto University)☆27Oct 15, 2025Updated 6 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Identification of the Dominant Recombination Process for Perovskite Solar Cells Based on Machine Learning☆16Oct 27, 2020Updated 5 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆121Updated this week
- "Lithium-Ion Battery Life Prediction Based on Initial Stage-Cycles Using Machine Learning"--PCA Model☆11Jan 19, 2020Updated 6 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 3 years ago
- Code and lecture materials for the "Data Science for Physicists" short course held at the 2025 Joint March and April Meetings☆21Mar 31, 2025Updated last year
- Predicting new perovskites with ensemble Machine Learning algorithms☆16Nov 8, 2025Updated 6 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆50May 6, 2024Updated 2 years ago
- Fast Predicting Uceertainty over Knowledge Graph Embedding☆15Aug 1, 2021Updated 4 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- This repository contains data science educational materials developed by DSECOP Fellows.☆53Apr 29, 2025Updated last year
- Technical software application for creating tight-binding Hamiltonian from DFT results☆21Aug 5, 2023Updated 2 years ago
- Predict the band gap energy for inorganic materials☆20Apr 21, 2024Updated 2 years ago
- Machine learning based RUL prediction of lithium ion battery☆14Mar 11, 2023Updated 3 years ago
- ☆42Apr 28, 2026Updated last week
- An open source Python library for plotting, analyzing, modeling, and documenting semiconductor electronic devices.☆11Sep 14, 2021Updated 4 years ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year