Tinystormjojo / geo-CGNN
☆33Updated 8 months ago
Alternatives and similar repositories for geo-CGNN:
Users that are interested in geo-CGNN are comparing it to the libraries listed below
- 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
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆28Updated 2 years ago
- ☆23Updated 7 months ago
- Python library for the construction of porous materials using topology and building blocks.☆63Updated 3 months ago
- FTCP code☆33Updated last year
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 9 months ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆38Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆32Updated 2 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 …☆16Updated 3 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 3 months ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆46Updated last year
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- ☆53Updated 3 years ago
- Original implementation of CSPML☆23Updated 3 months ago
- ☆24Updated 11 months ago
- Graph neural network potential with charge transfer☆35Updated 2 years ago
- MatDeepLearn for DOS prediction☆23Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 9 months ago
- ☆61Updated last week
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- The Element Movers Distance for chemical composition similarity☆33Updated this week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 5 months ago
- ☆27Updated last year