Probabilistic Isolation of Crystalline Inorganic Phases.

ABSTRACT: We present Probabilistic Isolation of Crystalline Inorganic Phases (PICIP), a tool to accelerate materials discovery by automating the process of isolating unknown crystalline inorganic phases that have been experimentally detected. PICIP can be used by any lab worker, is well suited to both traditional as well as automated high-throughput exploratory workflows, and is a novel approach to isolating unknown phases based on experimental information from sampled compositions. PICIP infers the composition of an unknown phase in a mixed phase sample from the average composition of the sample and the weighted average composition of the known phases in that sample, relying on experimental phase identification and quantification. We implement a novel algorithm that infers the probability density f

SUBMITTER: Ritchie D 

PROVIDER: S-EPMC12728945 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature