Complete reproducibility archive for "Finite-Resolution Identifiability and Measurement Design for Molecular Conformer Spectroscopy"

Data and code supporting the Article “Finite-Resolution Identifiability and Measurement Design for Molecular Conformer Spectroscopy”. This deposit is the complete archive: everything needed to regenerate every reported table and figure end to end. Contents conformer-spec-package.zip (2 MB): the frozen conformer_spec implementation and analysis scripts, audited configuration objects, processed observables, generated table and figure artifacts, software-environment records, SHA-256 checksums, and a script-to-artifact map. conformer-spec-raw.tar.gz (about 700 MB unpacked): the archived raw records from which the processed observables were derived, namely five CREST conformer searches per molecule, B3LYP-D3(BJ)/def2-SVP screening decks and outputs, B3LYP-D3(BJ)/def2-TZVP production records, the n-pentane frequency-plus-Raman records, and PBE0-D3(BJ)/def2-TZVP cross-method diagnostic records. checksums.sha256 and MANIFEST.json: integrity records covering the complete archive. Restore and verify the complete archive unzip conformer-spec-package.zip -d conformer-spec tar xzf conformer-spec-raw.tar.gz -C conformer-spec cd conformer-spec python3 source/code/scripts/verify_reproducibility_v15.py The verifier checks every file against checksums.sha256 and exits zero when the complete archive is intact. To check only the reduced distribution, without raw/, run python3 source/code/scripts/verify_package.py --root .. Scope CREST searches are stochastic and their metadynamics seeds were not fixed, so a fresh search is a statistical replication rather than an exact rerun; the archived search records and the deterministic downstream analyses provide the reproducible record. Artifact and script filenames carry frozen campaign tags (v15 to v23), which are stable archive identifiers rather than manuscript version numbers. SCRIPT_MAP.md inside the package maps every reported table and figure to its generating artifact and script. License The conformer_spec implementation and analysis scripts are released under the MIT License (LICENSE). The data records, generated analysis artifacts, configuration files, documentation, and environment records are released under CC BY 4.0 (LICENSE-DATA.txt).