HAL-8000: DFT-Optimized Geometries for Heteroaromatic Arenes and Arynes

This repository contains DFT-optimized molecular geometries for heteroaromatic arenes and derived arynes. It includes 7,880 validated DFT-optimized arene outputs and 8,420 validated aryne outputs, totaling over 15,000 structures. The data was produced by Graham Haug using the Hetarynes_Pipeline workflow and was last updated in May 2026.

Use Cases

• Training ML models for molecular property prediction based on DFT-optimized geometries.
• Benchmarking quantum chemistry methods using the validated output files for heteroaromatic systems.
• Studying structure-property relationships in heteroaromatic compounds and arynes.
• Developing generative models for novel heteroaromatic molecular design.

Strengths

• Contains 7,880 validated DFT-optimized arene outputs and 8,420 validated aryne outputs.
• Files include raw input (.inp), output (.out), and processed structural data (.sdf, .xyz) formats.
• Data generation is supported by the NSF Center for Computer Assisted Synthesis (grant CHE–2202693).
• Dataset size is 15.6 GB, indicating substantial computational chemistry data.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Graham Haug via figshare.

Collection Method

Produced via the Hetarynes_Pipeline workflow using Orca 5.0.3 DFT calculations on the Expanse supercomputer.

Freshness

Last updated 2026-05-17 19:50:06; freshness should be verified.