# CrystalX: High-accuracy Crystal Structure Analysis Using Deep Learning

arXiv: https://arxiv.org/abs/2410.13713 · HTML: https://mlsanity.com/paper/2410.13713/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 64 references that are in the map.
- First posted on arXiv 17 Oct 2024.

## Builds on (most cited first, 8 of 8)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Quantifying Attention Flow in Transformers](https://mlsanity.com/paper/2005.00928/) (2020)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [Spherical Message Passing for 3D Graph Networks](https://mlsanity.com/paper/2102.05013/) (2021)
- [ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs](https://mlsanity.com/paper/2206.08515/) (2022)
- [Paradigm shift in electron-based crystallography via machine learning](https://mlsanity.com/paper/1902.03682/) (2019)

## Abstract (arXiv)

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of the intricacies of the accompanying software, posing a significant challenge in meeting the rigorous daily demands. For the first time, we confront this challenge head-on by harnessing the power of deep learning for fully automated routine structure analysis at the full-atom level. To validate the performance of the model, named CrystalX, we employed a dataset comprising over 50,000 X-ray diffraction measurements derived from authentic experiments. Under a strict temporal validation scheme that separates training and test data by publication time, CrystalX substantially outperformed the automated baseline and adept at deciphering intricate geometric patterns. Remarkably, CrystalX revealed that even peer-reviewed publications harbor expert interpretation errors that can evade stringent CheckCIF A/B-level alerts, yet CrystalX adeptly rectifies them. It has already been successfully applied in our day-to-day pipeline, enabling fully automated, human-free structure analysis for newly discovered compounds. Overall, CrystalX marks the beginning of a new era in automating routine structural analysis within self-driving laboratories.