Hi all,
If I take material mp-21421, and I look at the endpoint /materials/core and get the document, I see in entries for GGA:
"GGA": {
"data": {
"task_id": "mp-1437824",
"aspherical": true,
"oxide_type": "oxide",
"material_id": "mp-21421",
"last_updated": {
"@class": "datetime",
"string": "2020-05-02 19:42:13.620000",
"@module": "datetime"
}
},
"@class": "ComputedStructureEntry",
"energy": -56.31186663,
"@module": "pymatgen.entries.computed_entries",
"entry_id": "mp-21421-GGA",
"structure": {
"sites": [
{
"abc": [0.666667, 0.333333, 0.724461],
"xyz": [1.93388, -1.116528566386, 4.817667823383],
"label": "Pu",
"species": [
{
"occu": 1,
"element": "Pu"
}
],
"properties": {
"magmom": 4.978
}
},
{
"abc": [0.333333, 0.666667, 0.275539],
"xyz": [1.93388, 1.116528566386, 1.832335176617],
"label": "Pu",
"species": [
{
"occu": 1,
"element": "Pu"
}
],
"properties": {
"magmom": 4.978
}
},
{
"abc": [0, 0, 0],
"xyz": [0, 0, 0],
"label": "S",
"species": [
{
"occu": 1,
"element": "S"
}
],
"properties": {
"magmom": -0.128
}
},
{
"abc": [0.333333, 0.666667, 0.628922],
"xyz": [1.93388, 1.116528566386, 4.182333186766],
"label": "O",
"species": [
{
"occu": 1,
"element": "O"
}
],
"properties": {
"magmom": -0.108
}
},
{
"abc": [0.666667, 0.333333, 0.371078],
"xyz": [1.93388, -1.116528566386, 2.467669813234],
"label": "O",
"species": [
{
"occu": 1,
"element": "O"
}
],
"properties": {
"magmom": -0.108
}
}
],
"@class": "Structure",
"charge": 0,
"@module": "pymatgen.core.structure",
"lattice": {
"a": 3.86776050598289,
"b": 3.86776050598289,
"c": 6.650003,
"pbc": [true, true, true],
"beta": 90,
"alpha": 90,
"gamma": 120.000008655023,
"matrix": [
[1.93388, -3.349579, 0],
[1.93388, 3.349579, 0],
[0, 0, 6.650003]
],
"volume": 86.153233891819
},
"properties": {
}
},
"correction": 0,
"parameters": {
"hubbards": {
},
"run_type": "GGA",
"is_hubbard": false,
"potcar_spec": [
{
"hash": "f1d01e845dccc52d448679911f301a73",
"titel": "PAW_PBE Pu 06Sep2000"
},
{
"hash": "d368db6899d8839859bbee4811a42a88",
"titel": "PAW_PBE S 17Jan2003"
},
{
"hash": "7a25bc5b9a5393f46600a4939d357982",
"titel": "PAW_PBE O 08Apr2002"
}
]
},
"composition": {
"O": 2,
"S": 1,
"Pu": 2
},
"energy_adjustments": []
},
I see an energy correction of 0 for the ComputedStructureEntry. However, if I look at the thermo endpoint (/materials/thermo) for the same structure I see:
"entries": {
"GGA": {
"@module": "pymatgen.entries.computed_entries",
"@class": "ComputedStructureEntry",
"energy": -56.31186663,
"composition": {
"Pu": 2,
"S": 1,
"O": 2
},
"entry_id": "mp-21421-GGA",
"correction": -1.877,
"energy_adjustments": [
{
"@module": "pymatgen.entries.computed_entries",
"@class": "CompositionEnergyAdjustment",
"@version": null,
"adj_per_atom": -0.503,
"n_atoms": 1,
"uncertainty_per_atom": 0.0093,
"name": "MP2020 anion correction (S)",
"cls": {
"@module": "pymatgen.entries.compatibility",
"@class": "MaterialsProject2020Compatibility",
"@version": null
},
"description": "Composition-based energy adjustment"
},
{
"@module": "pymatgen.entries.computed_entries",
"@class": "CompositionEnergyAdjustment",
"@version": null,
"adj_per_atom": -0.687,
"n_atoms": 2,
"uncertainty_per_atom": 0.002,
"name": "MP2020 anion correction (oxide)",
"cls": {
"@module": "pymatgen.entries.compatibility",
"@class": "MaterialsProject2020Compatibility",
"@version": null
},
"description": "Composition-based energy adjustment"
}
An energy correction of -1.877 applied with the MP2020 scheme matching the same task_id. Are MP2020 energy corrections not available in the /materials/core endpoint and only in the thermo endpoint?
Thank you!