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

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USPEX discovered new materialsBoron at 1 atm: USPEXeasily found the complexα-B structure...Prof. A. Oganov...and discoveredalso the superhardboron γ-B 28 phase(Nature)USPEX structure cancer problemDifferent colors meansdifferent crystalstructuresNormal structure cluster generationUSPEX structure cancerGenerationCrystalFp, STM4 & USPEX - Mario Valle - 04/08/20118
CrystalFp: the problem to solveUSPEX is a crystal structure predictorbased on an evolutionary algorithmEach run produceshundred of putativecrystal structures……but many of themare equalProject: develop a(semi)automaticway to extractunique structuresfrom USPEX outputsSo an intensive manuallabor is needed to pruneduplicated structuresCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011Proposed solution from High-DimCompute uniquecoordinatesDefine distancemeasureSpace 100-3000dimensionalEach groupdescribes adistinct structureAdd groupingcriteriaCrystalFp, STM4 & USPEX - Mario Valle - 04/08/20119
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 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 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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