Crystal Graph Convolutional Neural Networks tutorial
☆32Mar 27, 2023Updated 3 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☆14Apr 28, 2026Updated 3 weeks ago
- Universal atomic embedding based on crystalTransfomer☆25Jan 11, 2025Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 8 months ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆70May 3, 2024Updated 2 years ago
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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
- 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
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 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
- Crystal graph convolutional neural networks for predicting material properties.☆864Sep 6, 2021Updated 4 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- Python package for Moiré EXciton calculations☆14Aug 22, 2025Updated 9 months 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 8 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.
- Codes for translating structural defects to atomic properties☆15Sep 12, 2022Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33May 14, 2026Updated last week
- ☆34Oct 18, 2024Updated last year
- Mirror of http://zeoplusplus.org/☆14May 3, 2018Updated 8 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- ☆36Sep 18, 2025Updated 8 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
- ☆12May 16, 2026Updated last week
- generative neural network trained with physics knowledge☆14Mar 8, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Julia package for studying electron-phonon coupling☆16Aug 18, 2025Updated 9 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…☆11Sep 23, 2024Updated last year
- A crystal structure finder written in PyQt5 and Python3☆15May 12, 2026Updated last week
- 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 short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 3 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆22Nov 13, 2021Updated 4 years ago
- Supervised Regression using SVR and Neural Networks for Early Prediction of End-of-Life in Lithium-ion Batteries☆12Dec 24, 2023Updated 2 years ago
- 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.
- Coarse-grained Diffusion for Metal-Organic Framework Design☆63Jun 18, 2024Updated last year
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- ☆14May 28, 2021Updated 4 years ago
- C++ library for Exact Diagonalization of quantum many-body systems☆65May 14, 2026Updated last week
- A Python toolkit to perform common tensor operations in Continuum Mechanics☆22May 6, 2026Updated 2 weeks ago
- ☆12May 18, 2024Updated 2 years ago
- Functions for analysis of high resolution electron microscopy and spectroscopy data.☆23May 1, 2026Updated 3 weeks ago