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 4 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆11Oct 20, 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
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 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.
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆19Jun 10, 2022Updated 4 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☆20Dec 31, 2025Updated 9 months ago
- ☆10Mar 29, 2023Updated 3 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 years 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 3 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Feb 4, 2026Updated 8 months ago
- Theory Infused Neural Network☆12Sep 26, 2026Updated 3 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Physics-incorporated Graph Neural Network Using Dynamic Higher-Order Spatio-temporal Graphs for Multivariate Time Series Imputation☆16Apr 17, 2026Updated 6 months ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 7 years ago
- Predicting new perovskites with ensemble Machine Learning algorithms☆16Nov 8, 2025Updated 11 months ago
- Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize dat…☆17Aug 18, 2021Updated 5 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆46Sep 13, 2026Updated last month
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 10 months ago
- TDEP Tutorials☆38Jun 1, 2025Updated 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
- Jupyter-notebooks for the course Advanced Computational Methods in Physics 2024: Quantum many-body and tensor networks (Aalto University)☆28Oct 15, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Identification of the Dominant Recombination Process for Perovskite Solar Cells Based on Machine Learning☆16Oct 27, 2020Updated 5 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 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
- Technical software application for creating tight-binding Hamiltonian from DFT results☆22Aug 5, 2023Updated 3 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 4 years ago
- ☆25Sep 5, 2026Updated last month
- "Lithium-Ion Battery Life Prediction Based on Initial Stage-Cycles Using Machine Learning"--PCA Model☆11Jan 19, 2020Updated 6 years ago
- Real-time prediction of Battery SoC in UAVs: A Machine Learning Perspective☆17Sep 27, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Predict the band gap energy for inorganic materials☆21Apr 21, 2024Updated 2 years ago
- sports_science_data☆13Nov 22, 2024Updated last year
- This repository contains data science educational materials developed by DSECOP Fellows.☆56Oct 5, 2026Updated last week
- TestStand Semiconductor Module Python API☆15May 13, 2026Updated 5 months ago
- Machine learning based RUL prediction of lithium ion battery☆14Mar 11, 2023Updated 3 years ago
- Materials Science Scripts☆13Aug 28, 2025Updated last year
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago