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

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Structure “coordinates”Set of distancesfor each atomin the unit cellaggDistance setsconcatenated for allatoms in the structure(coordinate)Structure “fingerprint” CrystalFpSet of distancesfor each atomin the unit cellaggDistance setsconcatenated for allatoms in the structure(coordinate)10
Visual design and validationBuilt a tool to explorealgorithm choices andparameters settingsThis tool wraps theclassifier library, calledCrystalFp, and providesvarious interactivevisual diagnostics tocheck classifierbehaviorIt is built inside STM4,the molecularvisualization toolkitdeveloped at CSCSCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201111
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 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 and 32: Interesting correlationsCrystalFp,
Page 33 and 34: But this one?Structure: Au 8 Pd 4Cu
Page 35 and 36: Synthetic datasetsDistance distribu

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

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