hspark1212 / chemeleonLinks
A text-guided diffusion model for crystal structure generation
☆56Updated last week
Alternatives and similar repositories for chemeleon
Users that are interested in chemeleon are comparing it to the libraries listed below
Sorting:
- MACE-OFF23 models☆34Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆91Updated last week
- FTCP code☆34Updated last year
- Algorithms to analyze and predict molecular structures☆18Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆38Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- ☆25Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- Original implementation of CSPML☆24Updated 5 months ago
- ☆77Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆68Updated last week
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated last week
- ☆24Updated 9 months ago
- ☆15Updated 7 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆41Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated last month
- 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
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆68Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆77Updated this week
- Official implementation of DeepDFT model☆77Updated 2 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆41Updated 5 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week