Crystal Graph Convolutional Neural Networks tutorial
☆31Mar 27, 2023Updated 2 years ago
Alternatives and similar repositories for CGCNN_tutorial
Users that are interested in CGCNN_tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Mar 11, 2026Updated 2 weeks ago
- Universal atomic embedding based on crystalTransfomer☆25Jan 11, 2025Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68May 3, 2024Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 6 months ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Jun 5, 2024Updated last year
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆23Jun 17, 2024Updated last year
- Python package for Moiré EXciton calculations☆13Aug 22, 2025Updated 7 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆835Sep 6, 2021Updated 4 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆31Jan 3, 2025Updated last year
- Codes for translating structural defects to atomic properties☆14Sep 12, 2022Updated 3 years ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆30May 15, 2018Updated 7 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Updated this week
- ☆34Oct 18, 2024Updated last year
- Mirror of http://zeoplusplus.org/☆13May 3, 2018Updated 7 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- ☆36Sep 18, 2025Updated 6 months ago
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- ☆12Mar 12, 2026Updated last week
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 5 years ago
- Julia package for studying electron-phonon coupling☆16Aug 18, 2025Updated 7 months ago
- Polycrystal Graph Neural Network☆23Jun 13, 2023Updated 2 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Feb 7, 2019Updated 7 years ago
- Lectures, Assignments and Projects for all the courses I undertook during my Master in Machine Learning at Mila for 2019 - 2020☆13Sep 9, 2022Updated 3 years ago
- A Python toolkit to perform common tensor operations in Continuum Mechanics☆18Updated this week
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated 2 weeks ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Nov 13, 2021Updated 4 years ago
- Supervised Regression using SVR and Neural Networks for Early Prediction of End-of-Life in Lithium-ion Batteries☆11Dec 24, 2023Updated 2 years ago
- ☆22Updated this week
- Coarse-grained Diffusion for Metal-Organic Framework Design☆61Jun 18, 2024Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- ☆13May 28, 2021Updated 4 years ago
- C++ library for Exact Diagonalization of quantum many-body systems☆58Mar 12, 2026Updated last week
- ☆12May 18, 2024Updated last year