Crystal Fingerprinting and STM4 for USPEX output ... - Mario Valle

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Distance vs. dimensionalityGaAs 8 atoms/cellcutoff: 3 – 30 Ådimensionality: 180 – 1800Distance decompositionGaAs 8 atoms/cellcutoff: 30 Ådimensionality: 1800CrystalFp, STM4 & USPEX - Mario Valle - 04/08/201132
But this one?Structure: Au 8 Pd 4Cutoff: 30 ÅDimension: 1800CrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011Intrinsic dimensionalityFingerprint spacedimensionality:100 ÷ 3000Dim space = 3Dim intrinsic = 2Vastly redundant!Theory:Dim intrinsic = 3*N atoms +3More realistic theory:Dim intrinsic = 3*N atoms +3-κAu 8 Pd 4 39 10.85MgNH 39 32.47MgO 99 11.62CrystalFp, STM4 & USPEX - Mario Valle - 04/08/201133
Page 1 and 2: Crystal Fingerprintingand STM4for U
Page 3 and 4: Started with postprocessingMovies f
Page 5 and 6: Offer broader set of techniquesProv
Page 8 and 9: USPEX discovered new materialsBoron
Page 10 and 11: Structure “coordinates”Set of d
Page 12 and 13: Workflow supportThe application int
Page 14 and 15: Visual diagnostics: scatterplotThe
Page 16 and 17: USPEX problem solved: an exampleHyd
Page 18 and 19: So, where is the problem?Space 100-
Page 20 and 21: Tried various distance measuresEucl
Page 22: CrystalFp multi dim. scalingThe sca
Page 25 and 26: More complex landscapesEnergy lands
Page 27 and 28: (Totally) unexpected correlations
Page 29 and 30: CrystalFp - Parametric studyFingerp
Page 31: Interesting correlationsCrystalFp,
Page 35 and 36: Synthetic datasetsDistance distribu

Crystal Fingerprinting and STM4 for USPEX output ... - Mario Valle

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