PKUsamPHTeam / ASPH-CodeLinks
data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials properties
☆21Updated 4 years ago
Alternatives and similar repositories for ASPH-Code
Users that are interested in ASPH-Code are comparing it to the libraries listed below
Sorting:
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- ☆30Updated 4 years ago
- 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
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- Machine learning model for crystal lattice constant prediction☆14Updated 4 years ago
- ☆18Updated 9 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆43Updated last year
- Metadynamics code on the G-space.☆15Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆22Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- ☆31Updated 3 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- Active Learning for Machine Learning Potentials☆56Updated last week
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆38Updated 5 years ago
- ☆33Updated last year
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆69Updated 3 weeks ago
- The Wren sits on its Roost in the Aviary.☆59Updated this week
- ☆33Updated 4 years ago