xiaohang007 / SLICESLinks
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
☆110Updated 2 months ago
Alternatives and similar repositories for SLICES
Users that are interested in SLICES are comparing it to the libraries listed below
Sorting:
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆22Updated 5 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆110Updated 5 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆68Updated 3 months ago
- FTCP code☆34Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆101Updated last month
- AI for crystal materials☆56Updated 3 weeks ago
- ☆26Updated 10 months ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆43Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆123Updated last week
- A text-guided diffusion model for crystal structure generation☆60Updated 3 weeks ago
- A repository for implementing graph network models based on atomic structures.☆85Updated 10 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆119Updated 2 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆45Updated 3 weeks ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆31Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆93Updated this week
- An object-aware diffusion model for generating chemical reactions☆131Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆52Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆68Updated 3 weeks ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆183Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- A collection of Nerual Network Models for chemistry☆140Updated 3 weeks ago
- ☆77Updated this week
- train and use graph-based ML models of potential energy surfaces☆97Updated last week
- DeePMD-kit plugin for various graph neural network models☆46Updated this week
- AI-enhanced computational chemistry☆93Updated last week
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 6 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆103Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- ☆54Updated 4 years ago