sbanik2 / CEGANN
Crystal Edge Graph Attention Neural Network
☆20Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for CEGANN
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆26Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆37Updated last week
- ☆48Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆30Updated 4 months ago
- ☆31Updated 4 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆24Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Active Learning for Machine Learning Potentials☆45Updated 6 months ago
- ☆28Updated 3 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆31Updated 2 years ago
- ☆21Updated 2 years ago
- This software is a general purpose classical simulation package.☆46Updated last week
- Original implementation of CSPML☆21Updated last month
- Basic sanity checks for MOFs.☆22Updated last year
- Representation Learning from Stoichiometry☆53Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆61Updated last month
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- ☆46Updated 3 weeks ago
- AI-enhanced computational chemistry☆66Updated this week