ED-CSP: Crystal Structure Prediction from Electron Diffraction
Mirrored from arXiv — Machine Learning for archival readability. Support the source by reading on the original site.
Computer Science > Machine Learning
arXiv:2608.06448 (cs)
[Submitted on 6 Aug 2026]
Title:ED-CSP: Crystal Structure Prediction from Electron Diffraction
View a PDF of the paper titled ED-CSP: Crystal Structure Prediction from Electron Diffraction, by Germain Poloudenny and 2 other authors
View PDF
HTML (experimental)
Abstract:Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem. Existing ED-based learning methods mainly predict crystallographic labels, reconstruct structures from indexed reflections, or retrieve candidates from finite structure libraries. Here, we introduce ED-CSP, a machine learning framework that predicts crystal structures from chemical composition, atom count, and multiple detector-plane ED spot sets. ED-CSP combines a relational set encoder, permutation-invariant multi-view aggregation, and a periodic flow generator to jointly predict lattice parameters and fractional atomic coordinates.
To train the model, we construct ED-CS, a dataset of 4.85 million simulated multi-view ED crystal structures, deduplicated across seven materials repositories and filtered to exclude CHILI-100K overlaps. On 2,075 held-out CHILI-100K materials, ED-CSP trained only on CHILI achieves a structural match rate of 57.49% MR@5, outperforming PXRDGen (52.92%), a state-of-the-art crystal structure prediction model conditioned on powder X-ray diffraction. Scaling training data further improves performance: initializing from a one-million-structure precursor raises MR@5 to 66.27%. On 1,024 compositions absent from the training retrieval library, the model still achieves 53.52% MR@5, demonstrating true generative capability beyond exact-formula retrieval. Replacing target ED observations with diffraction from non-isomorphic structures of identical composition decreases MR@5 by 22.09 percentage points, confirming that predictions depend on the input diffraction patterns rather than composition alone. ED-CSP and ED-CS establish a benchmark for generative crystal structure prediction from sparse ED observations and provide a foundation for future transfer to experimental data.
| Comments: | 9 pages |
| Subjects: | Machine Learning (cs.LG); Artificial Intelligence (cs.AI) |
| Cite as: | arXiv:2608.06448 [cs.LG] |
| (or arXiv:2608.06448v1 [cs.LG] for this version) | |
| https://doi.org/10.48550/arXiv.2608.06448
arXiv-issued DOI via DataCite
|
Submission history
From: Arnaud Demortiere Dr. [view email][v1] Thu, 6 Aug 2026 16:55:20 UTC (2,282 KB)
Full-text links:
Access Paper:
- View PDF
- HTML (experimental)
- TeX Source
View a PDF of the paper titled ED-CSP: Crystal Structure Prediction from Electron Diffraction, by Germain Poloudenny and 2 other authors
References & Citations
Loading...
Bookmark
Bibliographic Tools
Code, Data, Media
Demos
Related Papers
About arXivLabs
Bibliographic and Citation Tools
Bibliographic Explorer Toggle
Bibliographic Explorer (What is the Explorer?)
Connected Papers Toggle
Connected Papers (What is Connected Papers?)
Litmaps Toggle
Litmaps (What is Litmaps?)
scite.ai Toggle
scite Smart Citations (What are Smart Citations?)
Code, Data and Media Associated with this Article
alphaXiv Toggle
alphaXiv (What is alphaXiv?)
Links to Code Toggle
CatalyzeX Code Finder for Papers (What is CatalyzeX?)
DagsHub Toggle
DagsHub (What is DagsHub?)
GotitPub Toggle
Gotit.pub (What is GotitPub?)
Huggingface Toggle
Hugging Face (What is Huggingface?)
ScienceCast Toggle
ScienceCast (What is ScienceCast?)
Demos
Replicate Toggle
Replicate (What is Replicate?)
Spaces Toggle
Hugging Face Spaces (What is Spaces?)
Spaces Toggle
TXYZ.AI (What is TXYZ.AI?)
Recommenders and Search Tools
Link to Influence Flower
Influence Flower (What are Influence Flowers?)
Core recommender toggle
CORE Recommender (What is CORE?)
IArxiv recommender toggle
IArxiv Recommender
(What is IArxiv?)
arXivLabs: experimental projects with community collaborators
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.
More from arXiv — Machine Learning
-
LoKiFormer: Locality-aware Attention with Decoupled Knowledge Memory for Efficient Large Language Model Pretraining
Aug 14
-
Which Site, and When: A Free-Satellite-Data Test of Himalayan Glacial Lake Bursts, Landslides, and Ice Floods
Aug 14
-
MARCH: Scaling Recurrent Memory with Content-Routed State Anchors
Aug 14
-
Multi-AUV Ad-hoc network-based Target Tracking: A Value Gradient Guidance Multi-Agent Diffusion Reinforcement Learning Approach
Aug 14
Discussion (0)
Sign in to join the discussion. Free account, 30 seconds — email code or GitHub.
Sign in →No comments yet. Sign in and be the first to say something.