# Smooth PES Correction Scheme
# Reference: Warford, T., Thiemann, F.L., Csányi, G.
# "Better without U: Impact of Selective Hubbard U Correction on Foundational MLIPs"
# arXiv:2601.21056, 2026. https://arxiv.org/abs/2601.21056
#
# This scheme provides per-atom energy shifts to align PBE+U and PBE energies,
# producing a smoother potential energy surface (PES) for MLIP training.
# Unlike corrections targeting phase diagram accuracy, this prioritizes PES continuity.
#
# NOTE: This scheme only provides GGA/GGA+U mixing corrections for transition metals.
# No anion composition corrections are applied (set to 0).

Name: SmoothPES

Corrections:
  # Per-atom energy shifts (eV/atom) for U-corrected transition metals
  # Applied only when O or F is present (matching MP's selective +U scheme)
  # Values from Table 1 "This work" column
  GGAUMixingCorrections:
    O:
      Co: -2.004
      Cr: -2.458
      Fe: -1.925
      Mn: -1.602
      Mo: -4.895
      Ni: -2.586
      V: -2.271
      W: -5.875
    F:
      Co: -2.004
      Cr: -2.458
      Fe: -1.925
      Mn: -1.602
      Mo: -4.895
      Ni: -2.586
      V: -2.271
      W: -5.875

Uncertainties:
  GGAUMixingCorrections:
    O:
      Co: 0
      Cr: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Ni: 0
      V: 0
      W: 0
    F:
      Co: 0
      Cr: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Ni: 0
      V: 0
      W: 0
