Aaron006/qmatis-stability-pilot

Q-MATIS Generative Materials Discovery Pilot

This dataset contains candidate structures and thermodynamic data from a pilot generative materials discovery pipeline that explores novel structural substitutions using pymatgen and relaxes them with the MACE-MP universal interatomic potential.

Files

1. novel_candidates_results.parquet: Contains 512 total candidate structures generated by elemental substitution on known prototypes and relaxed using MACE-MP. 422 candidates pass the practicality filter, while 90 are flagged as excluded for containing radioactive or impractical heavy elements.
2. mp_reference_hull_with_structs.parquet: Contains the baseline Materials Project reference structures and baseline data used to generate the candidates and calculate formation energies.

Column Schema

novel_candidates_results.parquet

• prototype_id (str): The Materials Project ID of the parent structure used as the template.
• formula (str): The reduced chemical formula of the generated candidate.
• structure_dict (str): JSON-serialized pymatgen Structure object representing the MACE-relaxed geometry.
• mace_energy (float): The raw total energy output by the MACE-MP model (eV).
• fmax (float): The maximum force on any atom at the end of the MACE relaxation (eV/Å).
• steps (int): Number of steps taken by the FIRE optimizer to reach convergence.
• mace_formation_energy (float): Calculated formation energy (eV/atom) relative to pure elemental reference phases relaxed in MACE.
• excluded_impractical (bool): True if the candidate contains actinides, radioactive elements, or specific heavy metals (Tl, Hg, Cd, Os, Ir).

mp_reference_hull_with_structs.parquet

• material_id (str): The Materials Project identifier.
• formula (str): Reduced chemical formula.
• energy_above_hull (float): Original Materials Project energy above hull (from DFT).
• structure_dict (str): JSON-serialized pymatgen Structure object.
• is_stable (bool): True if on the MP convex hull.

Important Scope and Caveats

• The candidate structures generated by this pipeline represent a chemically filtered, formation-energy-screened candidate set, first-pass only.
• The energies calculated and reported in our datasets are MACE formation energies relative to pure elements. They are NOT true energy-above-hull calculations versus competing compound phases. True thermodynamic stability testing against competing phases has not been done.
• A strongly negative formation energy relative to elements is true of most reasonable ionic/oxide compounds and is a weak filter on its own.
• Our NaCl calibration check yielded a MACE formation energy of -1.81 eV/atom, showing a ~14% deviation from the expected literature value (-2.1 eV/atom). Treat all reported MACE formation energies as carrying a similar uncertainty boundary.
• The pipeline applies a strict exclusion filter during generation, explicitly rejecting all actinides, radioactive elements, and specific heavy metals (Tl, Hg, Cd, Os, Ir) from the substitution pool.