AGILab-KU/NeuDFT-project / shell_order.json
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{
"shell_order": "bse_legacy",
"covers": {
"train_mds": [
"part00",
"part01",
"part02",
"part03",
"part04",
"part05",
"part06",
"part07",
"part08",
"part09",
"part10",
"part11",
"part12",
"part13",
"part14",
"part15"
],
"val_mds": [
"part00",
"part01",
"part02",
"part03",
"part04",
"part05",
"part06",
"part07"
],
"test_mds": [
"part00",
"part01",
"part02",
"part03",
"part04",
"part05",
"part06",
"part07",
"part08",
"part09",
"part10",
"part11",
"part12",
"part13",
"part14",
"part15"
]
},
"declared_at": "2026-09-10T15:59:27.910775+00:00",
"note": "the corpus as built 2026-08; the shell-order fix landed 2026-09-10 and this corpus predates it. covers records the parts that existed at declaration time, so a part appended later must declare its own order",
"why": "def2-TZVPD's shell order was wrong for Al Ar Cl Cs K P S Si until 2026-09-10 (BSE order, not ORCA's). The l-multiset is identical, so no count-based check can tell the two apart \u2014 this file is the record of which one built these labels."
}

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