lantunes / CrystaLLMLinks
A Large Language Model of the CIF format for Crystal Structure Generation
☆128Updated last week
Alternatives and similar repositories for CrystaLLM
Users that are interested in CrystaLLM are comparing it to the libraries listed below
Sorting:
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆117Updated 6 months ago
- AI for crystal materials☆84Updated 2 weeks ago
- FTCP code☆35Updated last year
- MACE foundation models (MP, OMAT, Matpes)☆148Updated 3 weeks ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆24Updated 9 months ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆110Updated last year
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆51Updated 3 months ago
- A repository for implementing graph network models based on atomic structures.☆94Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆189Updated last week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆123Updated 5 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 10 months ago
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Official implementation of DeepDFT model☆84Updated 2 years ago
- Matbench: Benchmarks for materials science property prediction☆167Updated last year
- Scalable graph neural networks for materials property prediction☆62Updated last year
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆193Updated 3 weeks ago
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆34Updated 2 months ago
- ☆26Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆53Updated 2 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆74Updated 2 weeks ago
- ☆94Updated last week
- An object-aware diffusion model for generating chemical reactions☆138Updated last year
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆127Updated 5 months ago
- A collection of Nerual Network Models for chemistry☆162Updated 3 weeks ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆22Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆49Updated 2 years ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆71Updated last month