cyye001 / Con-CDVAE
☆13Updated last month
Related projects: ⓘ
- ☆10Updated last year
- FTCP code☆29Updated 11 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 2 years ago
- Active Learning for Machine Learning Potentials☆42Updated 4 months ago
- Python library for the construction of porous materials using topology and building blocks.☆56Updated last month
- ☆47Updated 3 years ago
- Source code for generating materials with 20 space groups using PGCGM☆27Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆31Updated last week
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications]☆49Updated this week
- Metadynamics code on the G-space.☆13Updated 2 years ago
- ☆17Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆35Updated 10 months ago
- Heat capacity predictor for porous materials☆13Updated 3 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆24Updated last month
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆34Updated 3 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆48Updated last week
- A system for rapid identification and analysis of metal-organic frameworks☆41Updated 3 weeks ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆23Updated this week
- A repository for implementing graph network models based on atomic structures.☆57Updated last month
- Advanced ASE Transition State Tools for ABACUS☆14Updated this week
- ☆34Updated last week
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- ☆16Updated last month
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆18Updated 3 months ago
- ☆39Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆20Updated 2 weeks ago
- Explore State-of-the-Art Materials Design Methods: https://www.nature.com/articles/s41524-024-01259-w☆57Updated this week
- Original implementation of CSPML☆18Updated 2 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆11Updated last year