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

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Workflow supportThe application interface gives accessto all CrystalFp algorithms and theirparameters in a clear process workflowSTM4 provided an environment thataccelerated the implementation1. Load structures2. Filter on energy3. Compute fingerprints4. Compute distances5. Group structuresVisual diagnostics toolsVarious visualization and analysistools to check and validateCrystalFp algorithms behavior1. 2D maps2. Charts3. Picking for details4. 2D data export12
Visual diagnostics: distance matrixDistances between structuresDistances ordered by groupCrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011Clustering visual diagnosticDFS groupingPseudo SNN (K=5)Pseudo SNN (K=1)SNN (K=5)DFS: Deep first search ofthe neighbors nodesPseudo SNN: Maintainconnection betweennodes only if theyshare at least KneighborsSNN: As above plus aDBSCAN passCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201113
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 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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