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

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Constraints per atomDim intrinsic = 3*N atoms +3-κ (3-κ A )*N atoms +3Dataset Theor. Dim. Intr. Dim. k Aau8pd4 39 11.94 2.25Ca‐16at‐160GPa 51 27.37 1.48ca‐16at‐300GPa 51 29.19 1.36carbon‐0GPa‐8atoms‐final 27 25.88 0.14ch2‐800GPa‐18at 57 61.94 ‐0.27gaas‐8at_new 27 26.47 0.07h2o 39 90.78 ‐4.32H‐300GPa‐12at 39 4.48 2.88H‐500GPa‐16at 51 25.78 1.58H‐500GPa‐8at 27 4.29 2.84l4j8a 39 2.30 3.06l4j8 39 2.87 3.01mgnh‐2.5eV‐threshold1 39 9.67 2.44mgnh‐total4 39 53.03 ‐1.17mgo32a 99 10.58 2.76mgofull 99 15.05 2.62Na‐140GPa‐8at 27 27.22 ‐0.03urea‐0GPa 51 18.79 2.01GaAs‐old 27 5.64 2.67MgSiO3_Postperovskite_120GPa 63 56.34 0.33GaAs_random 27 23.45 0.44MgNH‐random 39 63.69 ‐2.06Frequency0 1 2 3 4 5Distribution ofk A0.11 2.620 1 2 3k ACrystalFp, STM4 & USPEX - Mario Valle - 04/08/2011Intrinsic dimensionalityFingerprint spacedimensionality:100 ÷ 3000Dim space = 3Dim intrinsic = 2Vastly redundant!Theory:Dim intrinsic = 3*N atoms +3More realistic theory:Dim intrinsic = 3*N atoms +3-κAu 8 Pd 4 39 10.85MgNH 39 32.47MgO 99 11.62H 2 O 39 80.50But how do you explain this?CrystalFp, STM4 & USPEX - Mario Valle - 04/08/201134
Synthetic datasetsDistance distribution vs.embedding dimension8 atoms with uniformly distributedrandom fractional coordinates in acubic unit cell with 5 Å sideIntrinsic dimension vs.embedding dimensionLessons learnedFrom the Modeling side• Using known concepts in unusual contexts is asource of unexpected insights• Discoveries happen on the boundaries of disciplines• “Seeing is believing” and convincing. Then thedomain experts become a source of ideasFrom the Visual Analysis side• Quick prototyping and experimentation capabilitiesare critical (that is, STM4 is a big help)• No need of fancy visualizations. What are neededare visualizations tuned to the problem at hand• Data management is critical to keep order in thedata explorationCrystalFp, STM4 & USPEX - Mario Valle - 04/08/201135
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 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: But this one?Structure: Au 8 Pd 4Cu

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

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