Tinystormjojo / geo-CGNNLinks
☆33Updated last year
Alternatives and similar repositories for geo-CGNN
Users that are interested in geo-CGNN are comparing it to the libraries listed below
Sorting:
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- FTCP code☆35Updated last year
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- ☆28Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆69Updated 2 months ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆38Updated 5 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆194Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Crystal Graph Neural Networks☆109Updated last year
- ☆18Updated 9 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆44Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆110Updated 5 months ago
- ☆26Updated 11 months ago
- ☆31Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆146Updated 2 months ago
- Predict materials properties using only the composition information!☆106Updated 2 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆24Updated 9 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated 2 years ago
- ☆88Updated last week
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆58Updated 7 months ago
- Pytorch Repository for our work: Graph convolutional neural networks with global attention for improved materials property prediction☆81Updated 7 months ago
- Scalable graph neural networks for materials property prediction☆62Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year