xiaohang007 / SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
☆98Updated this week
Alternatives and similar repositories for SLICES:
Users that are interested in SLICES are comparing it to the libraries listed below
- A Large Language Model of the CIF format for Crystal Structure Generation☆98Updated 2 months ago
- FTCP code☆33Updated last year
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆17Updated 2 months ago
- MACE-MP models☆83Updated this week
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 5 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆137Updated this week
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆54Updated 2 months ago
- ☆23Updated 7 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆38Updated 3 months ago
- A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w☆65Updated 2 weeks ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆49Updated last year
- DeePMD-kit plugin for various graph neural network models☆32Updated this week
- A repository for implementing graph network models based on atomic structures.☆74Updated 7 months ago
- train and use graph-based ML models of potential energy surfaces☆78Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆63Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆148Updated 7 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆156Updated this week
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆110Updated 8 months ago
- ☆26Updated 4 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆94Updated 9 months ago
- Official implementation of DeepDFT model☆73Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆72Updated last week
- An object-aware diffusion model for generating chemical reactions☆122Updated 9 months ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆37Updated last month
- ☆26Updated last year
- ☆62Updated last week
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago