OXtalign: open-source crystal-packing similarity tool up to 200x faster than COMPACK
CatAstro_Piyush · x · 2026-09-22
The OXtal team released OXtalign, a fast open-source Python package (Apache 2.0, gemmi+numpy+scipy) for comparing crystal packings via the standard RMSDn metric from CCDC's COMPACK. On 2,000 CSD comparisons its RMSD values agree with COMPACK to 0.004 Å, match decisions agree on 99% of curated polymorph comparisons, and it runs up to 200x faster at 7.8 ms per comparison on one core. Built by ChengHao Liu, last author of OXtal.
More from Research
- HyperFrames and Google DeepMind Launch Code2Video Bench for Agentic Video Tasks — aftahi_ai · 2026-09-22
- Researcher proposes strict ICLR reforms: 3-paper cap, 10-page limit, reproducibility required — A_K_Nain · 2026-09-22
- Jev reportedly does tensor logic under the hood: differentiable IF args, no wasted gen tokens — StewartalsopIII · 2026-09-22
- Microsoft's BI-Bench: Frontier LLMs Score Under 50% on End-to-End Business Intelligence — MicrosoftResearch · 2026-09-22
- What Is RLCD? Fudan Researcher Explains the Method Behind Jev — SinclairWang1 · 2026-09-22
- Is synthetic-cell SpudCell the enabling tech for mirror life? Researchers weigh in — NikoMcCarty · 2026-09-22