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Abstract:
We propose a methodology that efficiently ass-eses major characteristics in the energy landscape for agiven space of configurations (crystal structures) underpressure. In this work we study SH3 and SeH3, both of fun-damental interest due to their superconducting properties.Starting from the crystal fingerprint, which defines config-urational distances between crystalline structures, we in-troduce an optimal one dimensional metric space that isused to both classify and characterize the structures. Fur-thermore, this is correlated to the electronic structure. Ouranalysis highlights the uniqueness of the Im-3m phase of H3S and H33Se for superconductivity. This approach isan useful tool for future material design applications.
