README.md

---
license: cc-by-nc-4.0
datasets:
  - the-matter-lab/clari-data
tags:
  - chemistry
  - materials-science
  - crystal-structure-prediction
  - organic-crystals
  - flow-matching
  - pytorch
library_name: clari
---

# Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching

[![arXiv](https://img.shields.io/badge/arXiv-2606.03199-b31b1b.svg)](https://arxiv.org/abs/2606.03199)
[![GitHub](https://img.shields.io/badge/GitHub-Code-blue?logo=github&logoColor=white)](https://github.com/aspuru-guzik-group/clari)

This repository contains data and checkpoints for the paper: Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching ([arXiv](https://arxiv.org/abs/2606.03199)).

---

Available files are:

- `clari-huge.ckpt`: Clari-H checkpoint (~354M params).
- `clari-large.ckpt`: Clari-L checkpoint (~173M params).
- `clari-med.ckpt`: Clari-M checkpoint (~88M params).
- `csd-split.csv`: CSD refcodes and the dataset split used in the paper.

See the source code ([GitHub](https://github.com/aspuru-guzik-group/clari)) for instructions on training and inference.