Mat Dft Mixing Functionals

MP2020 Compatibility

Goal

To apply Materials Project 2020 Compatibility schemes to MLIP-predicted energies. This is required for models trained on GGA/GGA+U mixed data (e.g., MPtrj data) when constructing convex hulls or phase diagrams to ensure compatibility with the Materials Project database.

[!IMPORTANT] Do NOT apply this to r2SCAN models. Only use this for models trained on GGA/GGA+U mixed data.

Scientific Context

Why is this needed?

The Materials Project (MP) database mixes calculations from two levels of theory: GGA (PBE) and GGA+U. Transition metals (e.g., Mn, Fe, Co, Ni) are calculated with a Hubbard U correction only when present in oxides or fluorides; otherwise, they use standard PBE. To construct a unified convex hull, MP applies the MP2020 Compatibility scheme (energy shifts) to align these distinct potential energy surfaces.

MLIPs trained on MP data (e.g., MACE-MP-0) typically learn these mixed energies. To accurately predict stability against the MP hull, one must apply the same MP2020 corrections to the MLIP outputs.

Potential Issues

Selective application of U introduces discontinuities in the Potential Energy Surface (PES) that are difficult for MLIPs to model physically.

• Artifacts: Models may exhibit spurious repulsion or underbinding between U-corrected metals and ligands, as they interpolate between incompatible GGA and GGA+U regimes.

References

1. MP2020 Framework: Wang, A., Kingsbury, R., McDermott, M. et al. A framework for quantifying uncertainty in DFT energy corrections. Sci Rep 11, 15496 (2021). DOI
2. Impact on MLIPs: Better without U: Impact of Selective Hubbard U Correction on Foundational MLIPs. arXiv:2601.21056 (2026). link

Compatible Models

This correction is REQUIRED for:

• MACE-MH-1 omat_pbe head (default)
• MACE-MH-0 omat_pbe head
• MACE-OMAT-0-small, MACE-OMAT-0-medium
• MACE-MP-small, MACE-MP-medium, MACE-MP-large
• M3GNet-MP-2021.2.8-PES
• M3GNet-MP-2021.2.8-DIRECT-PES
• uma-s-1, uma-s-1p1, uma-m-1p1 (with omat head)

This correction is NOT for:

• CHGNet (e.g. CHGNet-MatPES-r2SCAN-2025.2.10-2.7M-PES)
• MACE-MATPES-r2SCAN-0
• TensorNet-MatPES-r2SCAN-v2025.1-PES

[!NOTE] The full list of compatible models can be found in resources/gga-ggau-mixed-mlips.yaml.

Instructions

1. Check Compatibility

Use the check_compatibility.py script to programmatically determine if a model/head requires correction.

python .agents/skills/mat-dft-mixing-functionals/scripts/check_compatibility.py --name "MACE-MH-1" --head "omat_pbe"
# Exit code 0 if required, 1 if not.

2. Apply Correction to a Structure

Use the apply_correction.py script to calculate the corrected energy for a single structure.

To run on a directory of structure files (batch mode):

# Energy defaults to 0.0 if not specified (useful for just checking corrections)
python .agents/skills/mat-dft-mixing-functionals/scripts/apply_correction.py /path/to/structure_dir/

To run on a specific file with known energy:

# Env: base-agent
python .agents/skills/mat-dft-mixing-functionals/scripts/apply_correction.py structure.cif --energy -123.45

2. Batch Processing

For referencing or phase diagram generation, apply this correction to every entry before computing E_hull.

Constraints

• Environment: base-agent (requires pymatgen).
• Input Energy: Must be the total energy in eV (not per atom).

Author: Bowen Deng Contact: GitHub @learningmatter-mit