Ab Initio Metadata Hub Best 【LIMITED • 2025】

: These represent high-level concepts like business terms and applications, allowing non-technical users to interact with data without needing to understand the underlying code.

Researchers can screen databases for specific criteria (e.g., bandgap > 1.5 eV, non-toxic elements, dynamic stability). The metadata hub allows these queries to filter not just by results, but by the quality of the calculation (e.g., "Show me only results with dense k-point meshes"). ab initio metadata hub

"id": "aim-1234", "system": "formula": "Si2", "atoms": ["Si", "Si"], "positions": [[0,0,0], [0.25,0.25,0.25]], "cell": [[0,2.7,2.7],[2.7,0,2.7],[2.7,2.7,0]], "pbc": [true, true, true] , "calculation": "code": "VASP", "version": "6.4.1", "functional": "PBE", "cutoff_energy": 520, "kpoints": [8,8,8], "smearing": 0.05, "convergence": "energy": 1e-6, "forces": 0.001 , "results": "total_energy": -21.789, "forces_max": 0.0003, "bandgap": 0.68 , "provenance": "timestamp": "2025-02-17T10:32:00Z", "input_hash": "a3f5c2", "parent_calc": null , "raw_data_url": "file:///scratch/Si2/vasprun.xml" : These represent high-level concepts like business terms