fetch_process_wbm_dataset.py: AssertionError: mat_id='wbm-1-9': e_form=-0.31117 != e_form_ppd - correction=-0.32358

[janosh]

fetch_process_wbm_dataset.py: AssertionError: mat_id='wbm-1-9': e_form=-0.31117 != e_form_ppd - correction=-0.32358

[janosh]

That consistency check is broken because the elemental reference energies used by the PatchedPhaseDiagram and the get_e_form_per_atom() function have diverged slightly. I requeried all MP ComputedStructureEntries a few weeks before publishing this repo, whereas get_e_form_per_atom() still uses MP refs from when I originally queried them in Sep 2022.

It passes if you loosen the trigger a lot:

- abs(e_form - e_form_ppd) < 1e-4
+ abs(e_form - e_form_ppd) < 0.1

but a real fix requires updating the elemental references used by get_e_form_per_atom(). Thanks for flagging this.

[janosh]

Here's old vs new:

Old

mp_elemental_ref_energies = {
    "Ne": -0.0259, "He": -0.0091, "Ar": -0.0688, "F": -1.9115, "O": -4.948, "Cl": -1.8485, "N": -8.3365, "Kr": -0.0567, "Br": -1.6369, "I": -1.524, "Xe": -0.0362, "S": -4.1364, "Se": -3.4959, "C": -9.2268, "Au": -3.2739, "W": -12.9581, "Pb": -3.7126, "Rh": -7.3643, "Pt": -6.0709, "Ru": -9.2744, "Pd": -5.1799, "Os": -11.2274, "Ir": -8.8384, "H": -3.3927, "P": -5.4133, "As": -4.6591, "Mo": -10.8456, "Te": -3.1433, "Sb": -4.129, "B": -6.6794, "Bi": -3.89, "Ge": -4.623, "Hg": -0.3037, "Sn": -4.0096, "Ag": -2.8326, "Ni": -5.7801, "Tc": -10.3606, "Si": -5.4253, "Re": -12.4445, "Cu": -4.0992, "Co": -7.1083, "Fe": -8.47, "Ga": -3.0281, "In": -2.7517, "Cd": -0.9229, "Cr": -9.653, "Zn": -1.2597, "V": -9.0839, "Tl": -2.3626, "Al": -3.7456, "Nb": -10.1013, "Be": -3.7394, "Mn": -9.162, "Ti": -7.8955, "Ta": -11.8578, "Pa": -9.5147, "U": -11.2914, "Sc": -6.3325, "Np": -12.9478, "Zr": -8.5477, "Mg": -1.6003, "Th": -7.4139, "Hf": -9.9572, "Pu": -14.2678, "Lu": -4.521, "Tm": -4.4758, "Er": -4.5677, "Ho": -4.5824, "Y": -6.4665, "Dy": -4.6068, "Gd": -14.0761, "Eu": -10.292, "Sm": -4.7186, "Nd": -4.7681, "Pr": -4.7809, "Pm": -4.7505, "Ce": -5.9331, "Yb": -1.5396, "Tb": -4.6344, "La": -4.936, "Ac": -4.1212, "Ca": -2.0056, "Li": -1.9089, "Sr": -1.6895, "Na": -1.3225, "Ba": -1.919, "Rb": -0.9805, "K": -1.1104, "Cs": -0.8954,  # noqa: E501
}

New

mp_elemental_ref_energies = {
    "Ne": -0.0259, "He": -0.0091, "Ar": -0.0688, "F": -1.9115, "O": -4.9467, "Cl": -1.8485, "N": -8.3365, "Kr": -0.0567, "Br": -1.553, "I": -1.4734, "Xe": -0.0362, "S": -4.1364, "Se": -3.4959, "C": -9.2287, "Au": -3.2739, "W": -12.9581, "Pb": -3.7126, "Rh": -7.3643, "Pt": -6.0711, "Ru": -9.2744, "Pd": -5.1799, "Os": -11.2274, "Ir": -8.8384, "H": -3.3927, "P": -5.4133, "As": -4.6591, "Mo": -10.8457, "Te": -3.1433, "Sb": -4.129, "B": -6.6794, "Bi": -3.8405, "Ge": -4.623, "Hg": -0.3037, "Sn": -4.0096, "Ag": -2.8326, "Ni": -5.7801, "Tc": -10.3606, "Si": -5.4253, "Re": -12.4445, "Cu": -4.0992, "Co": -7.1083, "Fe": -8.47, "Ga": -3.0281, "In": -2.7517, "Cd": -0.9229, "Cr": -9.653, "Zn": -1.2597, "V": -9.0839, "Tl": -2.3626, "Al": -3.7456, "Nb": -10.1013, "Be": -3.7394, "Mn": -9.162, "Ti": -7.8955, "Ta": -11.8578, "Pa": -9.5147, "U": -11.2914, "Sc": -6.3325, "Np": -12.9478, "Zr": -8.5477, "Mg": -1.6003, "Th": -7.4139, "Hf": -9.9572, "Pu": -14.2678, "Lu": -4.521, "Tm": -4.4758, "Er": -4.5677, "Ho": -4.5824, "Y": -6.4665, "Dy": -4.6068, "Gd": -14.0761, "Eu": -10.257, "Sm": -4.7186, "Nd": -4.7681, "Pr": -4.7809, "Pm": -4.7505, "Ce": -5.9331, "Yb": -1.5396, "Tb": -4.6344, "La": -4.936, "Ac": -4.1212, "Ca": -2.0056, "Li": -1.9089, "Sr": -1.6895, "Na": -1.3225, "Ba": -1.919, "Rb": -0.9805, "K": -1.1104, "Cs": -0.8954}
}

Hmmm... didn't expect the difference to be so large. For I and Br in particular it's 50 and 80 meV / atom. Using the new refs, the consistency check again passes.

The difference in WBM formation energies before and after is ~2 meV/atom, small enough to not affect the analysis.

(e_form_per_atom_uncorrected_old - e_form_per_atom_uncorrected_new).abs().mean() = 0.001965