MISPR: an open-source package for high-throughput multiscale molecular simulations.

ABSTRACT: Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure-P

SUBMITTER: Atwi R 

PROVIDER: S-EPMC9492707 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature