neb-mechanism-elucidation

Development host for the agent-visible input archive of the Terminal-Bench Science task neb-mechanism-elucidation. This repository is a file archive, not a tabular dataset. The Hugging Face dataset viewer is disabled on purpose.

Contents

Only neb-mechanism-elucidation/input/ is published here. That prefix contains the sanitized VASP evidence the agent may see. It does not contain the hidden reference, verifier files, or answer-bearing annotations.

The task Dockerfile pins an immutable revision and verifies the archive checksum at image-build time. Do not treat main as the task pin.

License and attribution

Reaction geometries originate from the OC20NEB/CatTSunami corpus, derived from the Open Catalyst 2020 dataset (CC BY 4.0). The supplied VASP outputs were produced during the ATLAS transition-state campaign described in arXiv:2605.14154.

Licensed POTCAR files, wavefunctions, charge densities, and vasprun.xml are not included.

Before merge, this development copy must be mirrored to harborframework/terminal-bench-science-lfs and the task re-pointed at that organization dataset.