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FeatureNotes.txt
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FeatureNotes.txt
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Feature notes:
cf.Stoichiometry()
cf.ElementProperty.from_preset("magpie")
Modify to -> cf.ElementProperty(data_source='magpie', features = ["Number",
"MendeleevNumber", "AtomicWeight", "MeltingT",
"Column", "Row", "CovalentRadius",
"Electronegativity", "NsValence", "NpValence",
"NdValence", "NfValence", "NValence",
"NsUnfilled", "NpUnfilled", "NdUnfilled", "NfUnfilled",
"NUnfilled", "GSvolume_pa",
"GSbandgap", "GSmagmom", "SpaceGroupNumber"],
stats=['mean'])
cf.ValenceOrbital(props=['avg'])
cf.IonProperty(fast=True)
cf.YangSolidSolution()
cf.AtomicPackingEfficiency()
gives
===============================================================================
'0-norm',
'2-norm',
'3-norm',
'5-norm',
'7-norm',
'10-norm',
'minimum Number',
'maximum Number',
'range Number',
'mean Number',
'avg_dev Number',
'mode Number',
'minimum MendeleevNumber',
'maximum MendeleevNumber',
'range MendeleevNumber',
'mean MendeleevNumber',
'avg_dev MendeleevNumber',
'mode MendeleevNumber',
'minimum AtomicWeight',
'maximum AtomicWeight',
'range AtomicWeight',
'mean AtomicWeight',
'avg_dev AtomicWeight',
'mode AtomicWeight',
'minimum MeltingT',
'maximum MeltingT',
'range MeltingT',
'mean MeltingT',
'avg_dev MeltingT',
'mode MeltingT',
'minimum Column',
'maximum Column',
'range Column',
'mean Column',
'avg_dev Column',
'mode Column',
'minimum Row',
'maximum Row',
'range Row',
'mean Row',
'avg_dev Row',
'mode Row',
'minimum CovalentRadius',
'maximum CovalentRadius',
'range CovalentRadius',
'mean CovalentRadius',
'avg_dev CovalentRadius',
'mode CovalentRadius',
'minimum Electronegativity',
'maximum Electronegativity',
'range Electronegativity',
'mean Electronegativity',
'avg_dev Electronegativity',
'mode Electronegativity',
'minimum NsValence',
'maximum NsValence',
'range NsValence',
'mean NsValence',
'avg_dev NsValence',
'mode NsValence',
'minimum NpValence',
'maximum NpValence',
'range NpValence',
'mean NpValence',
'avg_dev NpValence',
'mode NpValence',
'minimum NdValence',
'maximum NdValence',
'range NdValence',
'mean NdValence',
'avg_dev NdValence',
'mode NdValence',
'minimum NfValence',
'maximum NfValence',
'range NfValence',
'mean NfValence',
'avg_dev NfValence',
'mode NfValence',
'minimum NValence',
'maximum NValence',
'range NValence',
'mean NValence',
'avg_dev NValence',
'mode NValence',
'minimum NsUnfilled',
'maximum NsUnfilled',
'range NsUnfilled',
'mean NsUnfilled',
'avg_dev NsUnfilled',
'mode NsUnfilled',
'minimum NpUnfilled',
'maximum NpUnfilled',
'range NpUnfilled',
'mean NpUnfilled',
'avg_dev NpUnfilled',
'mode NpUnfilled',
'minimum NdUnfilled',
'maximum NdUnfilled',
'range NdUnfilled',
'mean NdUnfilled',
'avg_dev NdUnfilled',
'mode NdUnfilled',
'minimum NfUnfilled',
'maximum NfUnfilled',
'range NfUnfilled',
'mean NfUnfilled',
'avg_dev NfUnfilled',
'mode NfUnfilled',
'minimum NUnfilled',
'maximum NUnfilled',
'range NUnfilled',
'mean NUnfilled',
'avg_dev NUnfilled',
'mode NUnfilled',
'minimum GSvolume_pa',
'maximum GSvolume_pa',
'range GSvolume_pa',
'mean GSvolume_pa',
'avg_dev GSvolume_pa',
'mode GSvolume_pa',
'minimum GSbandgap',
'maximum GSbandgap',
'range GSbandgap',
'mean GSbandgap',
'avg_dev GSbandgap',
'mode GSbandgap',
'minimum GSmagmom',
'maximum GSmagmom',
'range GSmagmom',
'mean GSmagmom',
'avg_dev GSmagmom',
'mode GSmagmom',
'minimum SpaceGroupNumber',
'maximum SpaceGroupNumber',
'range SpaceGroupNumber',
'mean SpaceGroupNumber',
'avg_dev SpaceGroupNumber',
'mode SpaceGroupNumber',
'avg s valence electrons',
'avg p valence electrons',
'avg d valence electrons',
'avg f valence electrons',
'compound possible',
'max ionic char',
'avg ionic char',
'Yang omega',
'Yang delta',
'mean simul. packing efficiency',
'mean abs simul. packing efficiency',
'dist from 1 clusters |APE| < 0.010',
'dist from 3 clusters |APE| < 0.010',
'dist from 5 clusters |APE| < 0.010']