Bin-Cao / SimXRDLinks
[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark
☆17Updated last month
Alternatives and similar repositories for SimXRD
Users that are interested in SimXRD 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☆27Updated 11 months ago
- AI for crystal materials☆98Updated this week
- ☆15Updated 2 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆114Updated last year
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆37Updated last month
- Scalable graph neural networks for materials property prediction☆63Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆129Updated last month
- ☆13Updated last year
- An LLM system for the ultra-accurate (TPR=98.8%) prediction of the synthesizability and precursors of crystal structures☆30Updated 9 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆137Updated last month
- FTCP code☆35Updated 2 years ago
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆59Updated 2 years ago
- ☆29Updated 3 years ago
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆83Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- [arXiv 2025] Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey☆35Updated last month
- Source code for generating materials with 20 space groups using PGCGM☆34Updated 3 years ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- ☆18Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆39Updated 3 weeks ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆26Updated last year
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆99Updated last year
- ☆15Updated last year
- This is the code of KA-GNN☆78Updated 2 months ago
- ☆35Updated 3 years ago
- Materials Transformers☆25Updated 2 years ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 3 years ago
- A repository for implementing graph network models based on atomic structures.☆99Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆141Updated 2 months ago