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

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USPEX problem solved: an exampleHydrogen at 600 GPa (16 atoms)• The USPEX run produced 1274 structures• From these the 794 within 0.5 eV from thelowest energy value found are selected• Manual analysis to remove duplicatedstructures from this set: ~20h of work• Using the CrystalFp classifier: ~10min• At the end found only 4 unique structures:• One α-Ga type (top)• One Cs-IV (bottom), the ground state (i.e. thelower energy structure), and two closely relatedstructuresCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201116
Classifier integration in USPEXUSPEX structure cancerGenerationSolved atthe root!Original USPEX.A lot of identical structures.USPEX after the classifier integration.No more “structure cancer”!So, where is the problem?Compute uniquecoordinatesDefine distancemeasureSpace 100-3000dimensionalEach groupdescribes adistinct structureAdd groupingcriteriaCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201117
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 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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