kanshan
63b72b1880
- Point all scripts at repo data/figures/output/magpie via Path(__file__) - Skip 01_process when raw JSONL absent but cleaned CSVs exist - Vendor Magpie elemental .table files; harden 03 loader (54 feats) - Tighten oxide: sole anion must be O (exclude mixed chalcogenide/pnictide; Si treated as B-site / oxide-perovskite-like, not anion) - Regenerate figures, ML/BO metrics, report.html end-to-end
6.1 KiB
6.1 KiB
| 1 | 0 | |
|---|---|---|
| 2 | Density_mean | 0.07422967366212521 |
| 3 | Electronegativity_mean | 0.04140921235673874 |
| 4 | NpValence_mean | 0.018233616943401487 |
| 5 | NValence_mean | 0.00871570172243905 |
| 6 | HHIp_range | 0.007780274348037341 |
| 7 | MendeleevNumber_std | 0.006338772888120081 |
| 8 | ICSDVolume_mean | 0.005815288945092867 |
| 9 | HHIp_mean | 0.005631233629118881 |
| 10 | MolarVolume_mean | 0.0048519142422534635 |
| 11 | LogThermalConductivity_std | 0.004365665657172113 |
| 12 | LogThermalConductivity_mean | 0.004083870753202689 |
| 13 | VdWRadius_mean | 0.003576044099543818 |
| 14 | MiracleRadius_mean | 0.003509950779971316 |
| 15 | AtomicRadius_std | 0.0031266800294115216 |
| 16 | MolarVolume_std | 0.003106736515253461 |
| 17 | NdUnfilled_mean | 0.0025894281547944155 |
| 18 | GSbandgap_mean | 0.0024900567756799717 |
| 19 | ZungerPP-r_d_range | 0.002279088568572618 |
| 20 | Electronegativity_std | 0.002260511424194567 |
| 21 | BoilingT_mean | 0.002024502491275171 |
| 22 | VdWRadius_range | 0.001977516109800659 |
| 23 | GSenergy_pa_range | 0.0018001784471280314 |
| 24 | ZungerPP-r_p_range | 0.001779512640332448 |
| 25 | SecondIonizationEnergy_mean | 0.0017576380418456994 |
| 26 | FirstIonizationEnergy_mean | 0.0017517376429807107 |
| 27 | MiracleRadius_range | 0.0015683671337408667 |
| 28 | ZungerPP-r_d_mean | 0.0015250024016172814 |
| 29 | GSvolume_pa_std | 0.001485016375865089 |
| 30 | HeatCapacityMass_std | 0.0014132414785431146 |
| 31 | HeatVaporization_std | 0.001390700210111051 |
| 32 | LogThermalConductivity_range | 0.0012898778836008206 |
| 33 | Number_std | 0.00126394636551026 |
| 34 | GSbandgap_range | 0.001236073165610785 |
| 35 | MendeleevNumber_mean | 0.0010759558525052838 |
| 36 | BoilingT_std | 0.0010674550613212208 |
| 37 | ShearModulus_range | 0.0009550055979166804 |
| 38 | NsValence_mean | 0.0008691852882376505 |
| 39 | MeltingT_std | 0.0007585304467139231 |
| 40 | AtomicVolume_range | 0.0007558391775127626 |
| 41 | ZungerPP-r_d_std | 0.0007452377606884441 |
| 42 | NpUnfilled_mean | 0.0007101480588360021 |
| 43 | BulkModulus_mean | 0.0006829390475267871 |
| 44 | BulkModulus_std | 0.000677866414645223 |
| 45 | ZungerPP-r_sigma_mean | 0.0006382643507062191 |
| 46 | HeatVaporization_range | 0.0005811552491167493 |
| 47 | SecondIonizationEnergy_std | 0.0005638124436929459 |
| 48 | HeatCapacityMass_range | 0.0005174066920059506 |
| 49 | ZungerPP-r_s_mean | 0.0004511441082977852 |
| 50 | MeltingT_range | 0.00041273210225278856 |
| 51 | NdUnfilled_range | 0.0003730922213740939 |
| 52 | BoilingT_range | 0.0003414069642141859 |
| 53 | Column_range | 0.0003407032030549706 |
| 54 | ShearModulus_std | 0.0003360074217957365 |
| 55 | HeatCapacityMolar_std | 0.00032142432410171563 |
| 56 | HeatVaporization_mean | 0.0002589181482224312 |
| 57 | NpValence_std | 0.00023117204655382918 |
| 58 | AtomicRadius_range | 0.000228208221167292 |
| 59 | GSvolume_pa_range | 0.0002222892965783485 |
| 60 | NfUnfilled_mean | 0.00021838836247007888 |
| 61 | HHIp_std | 0.0002081430774592663 |
| 62 | NdValence_mean | 0.0001972354934883791 |
| 63 | Number_range | 0.00018836111825302205 |
| 64 | CovalentRadius_range | 0.00018576778841581377 |
| 65 | ZungerPP-r_pi_std | 0.000164606093884756 |
| 66 | ThermalConductivity_range | 0.00015092223752832812 |
| 67 | NdUnfilled_std | 0.00013360483178677108 |
| 68 | GSmagmom_mean | 0.00013356801387947036 |
| 69 | DipolePolarizability_std | 0.00012245597048410328 |
| 70 | NdValence_std | 0.00010632221023312293 |
| 71 | GSbandgap_std | 9.865410673766117e-05 |
| 72 | FusionEnthalpy_std | 9.157437560725068e-05 |
| 73 | HHIr_std | 7.069636427283754e-05 |
| 74 | Row_mean | 7.052917400478531e-05 |
| 75 | NfUnfilled_range | 5.4106149791466326e-05 |
| 76 | NfUnfilled_std | 2.7308625107846928e-05 |
| 77 | NpValence_range | 1.0145677326600655e-05 |
| 78 | n_atoms_total | 0.0 |
| 79 | n_elements | 0.0 |
| 80 | Row_range | 0.0 |
| 81 | Polarizability_mean | 0.0 |
| 82 | HeatFusion_std | 0.0 |
| 83 | Polarizability_std | 0.0 |
| 84 | Polarizability_range | 0.0 |
| 85 | GSestFCClatcnt_std | 0.0 |
| 86 | IonizationEnergies_mean | 0.0 |
| 87 | IonizationEnergies_std | 0.0 |
| 88 | IonizationEnergies_range | 0.0 |
| 89 | NsValence_std | 0.0 |
| 90 | NsValence_range | 0.0 |
| 91 | HeatFusion_range | 0.0 |
| 92 | HeatFusion_mean | 0.0 |
| 93 | GSmagmom_range | 0.0 |
| 94 | GSestFCClatcnt_range | 0.0 |
| 95 | GSestFCClatcnt_mean | 0.0 |
| 96 | NfValence_range | -2.8766979205041564e-05 |
| 97 | NpUnfilled_range | -3.594423230666166e-05 |
| 98 | AtomicWeight_range | -6.119278304870246e-05 |
| 99 | GSestBCClatcnt_range | -6.34956612544535e-05 |
| 100 | GSmagmom_std | -7.39941915786524e-05 |
| 101 | HHIr_mean | -7.682164017663862e-05 |
| 102 | NsUnfilled_mean | -8.087911780603196e-05 |
| 103 | NdValence_range | -8.103902890623793e-05 |
| 104 | NsUnfilled_range | -9.730031622869894e-05 |
| 105 | ThermalConductivity_std | -0.00020896552166378425 |
| 106 | AtomicWeight_std | -0.00021934342706395605 |
| 107 | HHIr_range | -0.00023114347881567632 |
| 108 | MeltingT_mean | -0.00023434840540528245 |
| 109 | NValence_range | -0.000249685698508384 |
| 110 | ZungerPP-r_sigma_std | -0.00028716447535619415 |
| 111 | Column_mean | -0.00031678952560991734 |
| 112 | MendeleevNumber_range | -0.0003336874225519981 |
| 113 | DipolePolarizability_mean | -0.00033688536624547626 |
| 114 | NfValence_mean | -0.000366797203889857 |
| 115 | CovalentRadius_std | -0.0003733789542040178 |
| 116 | ZungerPP-r_sigma_range | -0.00038790365458549745 |
| 117 | GSvolume_pa_mean | -0.0004151713746435526 |
| 118 | CovalentRadius_mean | -0.00044484915519460433 |
| 119 | NfValence_std | -0.0004550668334581287 |
| 120 | Row_std | -0.00045728355147658386 |
| 121 | ElectronAffinity_mean | -0.00048523752111677697 |
| 122 | NpUnfilled_std | -0.0005389774735431674 |
| 123 | GSestBCClatcnt_std | -0.0005588780266016169 |
| 124 | HeatCapacityMolar_range | -0.0005645835754519935 |
| 125 | NUnfilled_std | -0.0005749099390015111 |
| 126 | ThermalConductivity_mean | -0.000584147410470548 |
| 127 | ElectronAffinity_range | -0.0005922074418480916 |
| 128 | NUnfilled_range | -0.0006086689739113859 |
| 129 | HeatCapacityMass_mean | -0.0006501471188927521 |
| 130 | MolarVolume_range | -0.0006566265208444832 |
| 131 | FusionEnthalpy_range | -0.0007861223109900228 |
| 132 | ElectronAffinity_std | -0.0008129426589290834 |
| 133 | VdWRadius_std | -0.0008362443384864581 |
| 134 | DipolePolarizability_range | -0.0008856456691786141 |
| 135 | Density_range | -0.0008931495958060421 |
| 136 | ZungerPP-r_p_mean | -0.0008968576153702834 |
| 137 | AtomicRadius_mean | -0.0009126262261799356 |
| 138 | GSestBCClatcnt_mean | -0.0009173354177714587 |
| 139 | SecondIonizationEnergy_range | -0.0009708261419499875 |
| 140 | Number_mean | -0.0009994357889409056 |
| 141 | ICSDVolume_range | -0.0010796128298514729 |
| 142 | FusionEnthalpy_mean | -0.0011322272327309202 |
| 143 | BulkModulus_range | -0.001142797287827868 |
| 144 | NsUnfilled_std | -0.0011518341584202396 |
| 145 | GSenergy_pa_std | -0.0012600726385240569 |
| 146 | ICSDVolume_std | -0.001876817917425022 |
| 147 | Electronegativity_range | -0.002017318646353572 |
| 148 | ZungerPP-r_s_range | -0.002149523886103499 |
| 149 | NUnfilled_mean | -0.002432526545738867 |
| 150 | NValence_std | -0.0026545473150277887 |
| 151 | HeatCapacityMolar_mean | -0.0026894598536207903 |
| 152 | AtomicVolume_std | -0.0034386758798939042 |
| 153 | FirstIonizationEnergy_std | -0.0035496288215264293 |
| 154 | ShearModulus_mean | -0.003692080993408475 |
| 155 | Column_std | -0.003949905745656679 |
| 156 | ZungerPP-r_p_std | -0.004447356292358817 |
| 157 | Density_std | -0.004777006578344611 |
| 158 | GSenergy_pa_mean | -0.0061763149844149545 |
| 159 | AtomicWeight_mean | -0.006817616294080242 |
| 160 | ZungerPP-r_s_std | -0.00731475060585769 |
| 161 | ZungerPP-r_pi_mean | -0.0074063654313920365 |
| 162 | ZungerPP-r_pi_range | -0.007518587097058438 |
| 163 | FirstIonizationEnergy_range | -0.007974544736986954 |
| 164 | MiracleRadius_std | -0.00826340507642478 |
| 165 | AtomicVolume_mean | -0.010158987474468039 |