DiSCoVeR: a materials discovery screening tool for high performance, unique chemical compositions
Sterling G. Baird, Tran Diep, Taylor D. Sparks
Abstract
We present the DiSCoVeR algorithm (https://github.com/sparks-baird/mat_discover), a Python tool for identifying and assessing high-performing, chemically unique compositions relative to existing compounds.
Topics & Concepts
Python (programming language)Computer scienceInformation retrievalData scienceProgramming languageMachine Learning in Materials ScienceComputational Drug Discovery MethodsX-ray Diffraction in Crystallography