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

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Tried various distance measuresEuclideanCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011From the problem solution …Compute uniquecoordinatesDefine distancemeasureSpace 100-3000dimensionalEach groupdescribes adistinct structureAdd groupingcriteriaCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201120
… to a new paradigmCompute uniquecoordinatesDefine distancemeasureSpace 100-3000dimensionalTo look at crystalstructures from anovel perspectiveHigh Dimspace toolsCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011Unfold data to lower dimensionsMultidimensional scaling projects points from highdimensional space to a lower dimensional onepreserving distances between points as faithfully aspossibleSammon mapping to 2DOne famous test dataset (right I said right!) containspoints on a rolled sheet that forms a 3D shape calledthe “Swiss roll” (a superb example on the left)CCA mappingCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201121
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 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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