Code & Software Development
MATSAIL develops open-source software and high-performance scientific codebases for atomistic simulations, multiscale modeling, and AI/ML that are portable on current and upcoming exascale and composable infrastructures.
MATSAIL has developed and published the following scientific software
EZFF - Easy force-field fitting
Parameterization of interatomic forcefields is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more properties. EZFF is a lightweight Python library for parameterization of several types of interatomic forcefields implemented in several molecular dynamics engines against multiple objectives using genetic-algorithm-based global optimization methods.
A. Krishnamoorthy et al., "EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics", SoftwareX 13, 100663:1-9 (2021)
Passive Film Model for Corrosion
Corrosion of metals in extreme environments is an intrinsically multiscale and multi-physics process that encompasses electrochemistry, rheology, and mechanical behavior. PFM is the first predictive multiscale framework of "sour" corrosion, that integrates DFT, kMC and phase-field models captures atomistic-to-macroscale processes that happen on passive corrosion films.
A. Krishnamoorthy, "Modeling of mechanisms affecting the growth and breakdown of iron sulfide films", Ph.D. Thesis, Massachusetts Institute of Technology, 2016.