Browse State-of-the-Art › Unconditional Crystal Generation
Unconditional Crystal Generation
3 papers with code · 1 benchmark · 1 dataset archive 2025-07-28
This task evaluates the ability of generative models to sample valid and realistic crystal structures.
The training dataset, MP20 (Xie et al., 2022), contains 45,231 metastable crystal structures from the Materials Project (Jain et al., 2013), each with up to 20 atoms and spanning 89 different element types.
Following prior work (Xie et al., 2022), we sample 10,000 crystals and compute validity, stability, uniqueness and novelty rates using density functional theory (DFT). Data is generally split following prior work (Xie et al., 2022) to ensure fair comparisons.
Description from the archive archive 2025-07-28.
Benchmarks archive 2025-07-28
1 leaderboard table shown for this task, 1 with rows (a “benchmark” on this site is a table with at least one row, as on /sota), ordered by row count. “Best model” is the first row in the archive's own order at snapshot; nothing is re-ranked here and metric direction is not recorded in the archive. PwC's Trend sparklines are not in the archive, so that column is omitted.
| Dataset | Best model (first row in archive order) | Paper | Code | Syntology | Compare |
|---|---|---|---|---|---|
| MP20 (3 rows) | ADiT | All-atom Diffusion Transformers: Unified generative modelling of... | code | Syntology ran 6 of 7 samples · 1 unverified | Compare |
Syntology column: samples harvested from the paper's repositories and executed on synthesized fixtures; “ran” is not a correctness claim and does not order the table. A dash means no Syntology record for that paper, not a recorded non-run. Read from the graph 2026-09-24.
Libraries
Not in the archive: the export carries no per-task library table, so there is nothing to show at snapshot 2025-07-28.
Datasets archive 2025-07-28
1 dataset whose archive record lists this task, ordered by the archive's paper count.
Subtasks archive 2025-07-28
No subtask under this task in the archive's task tree.
Most implemented papers archive 2025-07-28
3 shown of 3 papers with code (3 tagged with this task in all), ordered by repositories listed in the archive, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers without a page here are shown as plain text.
-
5 Mar 2025 1 repository listed Syntology ran 6 of 7 samples · 1 unverified · 7 pointer-only (licence)We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder…
-
30 Oct 2024 1 repository listed Syntology ran 1 of 1 samples · 0 unverified · 1 pointer-only (licence)Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics.
-
7 Jun 2024 1 repository listed Syntology ran 1 of 1 samples · 0 unverified · 1 pointer-only (licence)Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges.
Syntology lines on 3 of the papers shown; no Syntology record for the others (a paper without an arXiv id cannot be joined to the graph, and absence from the graph layer is not a recorded non-run). “Ran” means the sample executed on a synthesized fixture, not that the paper's result was reproduced. Read from the graph 2026-09-24.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections