Crystal Graph Neural Networks
☆109Apr 20, 2024Updated 2 years ago
Alternatives and similar repositories for cgnn
Users that are interested in cgnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆33Jul 14, 2024Updated 2 years ago
- Representation Learning from Stoichiometry☆61Dec 12, 2022Updated 3 years ago
- The Wren sits on its Roost in the Aviary.☆64Jul 6, 2026Updated last month
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆104Jan 13, 2026Updated 6 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Predict materials properties using only the composition information!☆130Apr 23, 2023Updated 3 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆888Sep 6, 2021Updated 4 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆39Nov 21, 2019Updated 6 years ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆87Dec 17, 2024Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆33Nov 9, 2022Updated 3 years ago
- A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code☆125Jun 7, 2021Updated 5 years ago
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆70May 3, 2024Updated 2 years ago
- An automatic engine for predicting materials properties.☆172Nov 12, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- MatDeepLearn, package for graph neural networks in materials chemistry☆205Mar 20, 2023Updated 3 years ago
- Code to access the Matscholar public API.☆70Jun 2, 2021Updated 5 years ago
- Matbench: Benchmarks for materials science property prediction☆214Aug 20, 2024Updated last year
- A suite of computational materials science tools.☆146Jun 29, 2026Updated last month
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆472Apr 18, 2026Updated 3 months ago
- MODNet: a framework for machine learning materials properties☆112May 2, 2025Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Jul 27, 2026Updated 2 weeks ago
- image-based generative model for inverse design of solid state materials☆44Feb 18, 2022Updated 4 years ago
- Data mining for materials science☆611Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆332Apr 7, 2025Updated last year
- Data-driven risk-conscious thermoelectric materials discovery☆17Jul 31, 2026Updated last week
- A code to generate atomic structure with symmetry☆382Updated this week
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆84Dec 14, 2021Updated 4 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/…☆392Aug 25, 2025Updated 11 months ago
- Automatic generation of crystal structure descriptions.☆141Jun 15, 2026Updated last month
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 3 years ago
- Tools for creating a MongoDB collection of ChemDataExtractor-snowball records☆14May 29, 2019Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- XenonPy is a Python Software for Materials Informatics☆158Jul 15, 2024Updated 2 years ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Updated this week
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 11 months ago
- ☆20Oct 18, 2022Updated 3 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆41Feb 28, 2022Updated 4 years ago