database crystallography metal-organic-frameworks disorder-prediction positive-unlabeled-learning cgcnn
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Dec 24, 2025 - Python
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cgcnn
Here are 8 public repositories matching this topic...
Automate everything with python
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Jan 28, 2024 - Python
This repo contains all the work done during the Mitacs GRI'23.
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Aug 17, 2023 - Python
Predicting lithium cathode properties (voltage, capacity, formation energy, stability) from crystal structure using CGCNN, M3GNet, TensorNet, Random Forest, and XGBoost on data from Materials Project, OQMD, AFLOW, and JARVIS
machine-learning battery xgboost crystal-structure materials-science lithium-ion graph-neural-network streamlit-dashboard cgcnn materials-project
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Mar 15, 2026 - Python
Deep Learning toolkit for Materials Science. Predict properties (CGCNN, MEGNet, M3GNet), discover new materials (GNoME-inspired), simulate XRD, and serve via GraphQL API.
graphql deep-learning gnome pytorch computational-chemistry python-sdk materials-science xrd pymatgen graph-neural-network materials-discovery cgcnn materials-project megnet m3gnet
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Aug 19, 2026 - Python
PyTorch implementation of a Crystal Graph Convolutional Neural Network (CGCNN) for learning crystal-structure representations and predicting material properties from atomic configurations and local chemical environments.
deep-learning pytorch materials-science materials-informatics graph-convolutional-networks graph-neural-networks computational-materials-science cgcnn crystal-graph
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Aug 13, 2026 - Python
Crystal property prediction from CIF files using Crystal Graph Convolutional Neural Networks (CGCNN)
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Sep 4, 2026 - Jupyter Notebook
Accelerated Multi-Property Screening Pipeline for Lithium-Sulfur Battery Cathode Host Materials via CGCNN & Density Functional Theory (DFT)
deep-learning density-functional-theory materials-science streamlit-dashboard cgcnn lithium-sulfur-battery graphene-tpms polysulfide-adsorption
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Sep 8, 2026 - Jupyter Notebook
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