Overview
MISPR (Materials Informatics for Structure-Property Relationships) was conceived to provide an essential infrastructure for computational design of novel materials and materials optimization for multiple materials science applications.
MISPR employs a combination of density functional theory and classical molecular dynamics simulations to the end of assessing suitability of candidate electrolyte molecules and/or molecular compounds as potential building blocks for liquid solutions and solid-liquid interfaces.
As a part of the project, our aim is to contribute to development of computational modules for integration of classical molecular dynamics into automated screening process.
Features
Some of the features of MISPR are the following:
- Support for computational modules for integrating classical molecular dynamics into automated high-throughput screening framework
- Development of databases for storing force field parameters, chemical metadata, job provenance details, and the properties of molecules and molecular compounds
- Design and development of computational modules for large-scale data processing
Tools
MISPR includes pre-set DFT workflows for the prediction of various properties like bond dissociation energies, binding energies, redox potentials, as well as MD workflows for deriving many ensemble properties of liquid solutions.
Further details about the MISPR infrastructure can be found in the documentation