top of page
Computer Programming

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.

Relevant Publication

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)

Screen Shot 2022-09-12 at 10.11.54 PM.png

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.

Relevant Publication

A. Krishnamoorthy, "Modeling of mechanisms affecting the growth and breakdown of iron sulfide films", Ph.D. Thesis, Massachusetts Institute of Technology, 2016.

Screen Shot 2022-09-12 at 10.09.46 PM.png
bottom of page