Bin-Cao / SimXRDLinks
[ICLR 2025] SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystalline Symmetry Classification Benchmark
☆15Updated 5 months ago
Alternatives and similar repositories for SimXRD
Users that are interested in SimXRD are comparing it to the libraries listed below
Sorting:
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆35Updated last week
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- AI for crystal materials☆87Updated this week
- Scalable graph neural networks for materials property prediction☆62Updated last year
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆25Updated 9 months ago
- ☆14Updated 2 years ago
- FTCP code☆35Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆113Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆133Updated last month
- ☆29Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- ☆15Updated last year
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆125Updated 2 weeks ago
- ☆14Updated last year
- An elementary MD simulation program written in python☆24Updated 4 years ago
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆25Updated last year
- ☆30Updated 4 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆18Updated last year
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆125Updated 5 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆15Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- MCMC-based algorithm for sampling surface reconstructions☆37Updated 3 weeks ago
- Official implementation of DeepDFT model☆84Updated 2 years ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆64Updated 4 months ago
- ☆30Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆56Updated 2 years ago
- Materials Transformers☆25Updated 2 years ago