An adaptive search for scientifically important materials with large discrepancies between SLUSCHI-UP calculations and experimental melting temperatures. These comparisons help investigate the limits of interatomic potentials, underlying DFT approximations, and melting simulation methods.
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Raw SLUSCHI-UP values · All temperatures in kelvin
These v2+ results are retained for investigation. Expand a row to see missing evidence or uncertainty checks.
Each formula is ranked by its largest qualifying absolute discrepancy across recorded jobs. Repeated calculations are shown individually; values are not averaged. The signed difference is SLUSCHI-UP minus experiment, so a positive number indicates overprediction.
A failed job can qualify when its numerical result passes the uncertainty checks. Results from jobs still in progress are labeled provisional. “Estimated” means the workflow version was inferred rather than explicitly recorded. The reported standard error describes the calculation; it does not include experimental uncertainty or systematic error.
A large discrepancy identifies a case for investigation. Interpretation requires checking composition, structure, phase, pressure, and experimental evidence. Source links identify either the experimental reference or the database supplying it; a database entry is not necessarily an independently reviewed measurement.