Geoopt1234-xtbopt v0.1.0 - Infrastructure & Methodology

Geoopt1234-xtbopt: An Open-Access Quantum Chemistry Database based on xtb A curated repository of optimized molecular geometries and harmonic vibrational frequencies computed at the GFN2-xTB level of theory. This database provides reproducible, maximum-high-quality computational chemistry data for drug discovery, materials science, and educational purposes. Key Features- Reproducible Workflow: Every calculation follows a canonical command with extreme accuracy settings (`--ohess extreme`, `--acc 0.0001`).- Quality Validation: All structures are validated using InChI string comparison to ensure chemical identity is preserved.- Open Infrastructure: Complete methodology, validation protocols, and folder structures are provided for community contribution and verification.- Physicochemical Context: Molecules are calculated in relevant implicit solvents (water, octanol, toluene) at physiological pH when applicable. Scientific Scope- Drug-like molecules: WHO Essential Medicines, alkaloids, and bioactive compounds.- Advanced materials: Nanohoops (e.g., cycloparaphenylenes), polycyclic aromatic hydrocarbons.- Benchmark systems: Large molecular systems for method validation and performance testing. Database StructureThe repository is organized into thematic collections: (at least in the first version)1. Benchmarks: Large-system proofs of concept (e.g., [36]cycloparaphenylene).2. Drugs: WHO Essential Medicines and related bioactive molecules.3. Miscellaneous: Synthetic targets and organometallic complexes of interest. Technical Specifications- Method: GFN2-xTB (xtb version 6.7.1pre 5071a88)- Accuracy: Tight convergence criteria (gradient norm < 0.00050 Eh/a₀)- Validation: InChI-based chemical identity check, zero imaginary frequencies- License: MIT License Links- GitHub Repository: https://github.com/Geoopt1234/Geoopt1234-xtbopt- Version: v0.1.0 (Infrastructure & Methodology Release) This database demonstrates that high-quality computational chemistry is accessible on consumer hardware, promoting open and reproducible science.