lantunes / CrystaLLM
A Large Language Model of the CIF format for Crystal Structure Generation
☆92Updated last month
Alternatives and similar repositories for CrystaLLM:
Users that are interested in CrystaLLM are comparing it to the libraries listed below
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT☆95Updated this week
- FTCP code☆33Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 2 months ago
- ☆23Updated 6 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆106Updated 7 months ago
- MACE-MP models☆74Updated last month
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆51Updated last month
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 4 months ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆18Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆72Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆63Updated 2 months ago
- A collection of Nerual Network Models for chemistry☆116Updated last week
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆63Updated last month
- A text-guided diffusion model for crystal structure generation☆37Updated 2 weeks ago
- Official implementation of DeepDFT model☆71Updated 2 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆92Updated 8 months ago
- ☆33Updated 7 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 9 months ago
- An object-aware diffusion model for generating chemical reactions☆121Updated 9 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆48Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆151Updated last month
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆89Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆70Updated last week
- ☆28Updated 2 years ago
- Learning to Discover Crystallographic Structures with Generative Adversarial Networks☆37Updated 5 years ago
- image-based generative model for inverse design of solid state materials☆39Updated 3 years ago
- A repository for implementing graph network models based on atomic structures.☆73Updated 6 months ago
- MACE-OFF23 models☆31Updated last month
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated last year