mat-dft-mixing-functionals

What problem does it solve?

MLIP-predicted energies can be incompatible with Materials Project (MP) convex-hull and phase-diagram calculations when the underlying training data mixes GGA (PBE) and GGA+U for different chemistries, causing incorrect stability rankings.

Core Features & Use Cases

• Applies MP2020 Compatibility energy shifts: Adjusts MLIP energies using pymatgen’s MaterialsProject2020Compatibility to match MP’s mixed-theory conventions.
• Selective U-correction handling: Detects when a given structure composition requires Hubbard U treatment (GGA vs GGA+U) and applies the corresponding adjustment logic.
• Model/head-aware workflows: Works alongside a compatibility check script driven by gga-ggau-mixed-mlips.yaml so you only correct models/heads that need it (and avoid r2SCAN explicitly).

Quick Start

Run the skill’s batch correction on your structures by executing the apply_correction script on your structure directory with the uncorrected total energy inputs.