Simulator Collection for Atomic to Continuum Scales (SCACS)

Read the official notice on SAM.gov

Summary from the notice

Engineers designing semiconductors, fusion reactors, spacecraft and advanced electronics need to know how heat and electricity will move through materials, at every microscopic location where a defect, grain boundary or interface could trigger failure. SCACS, developed by scientists at Los Alamos National Laboratory, delivers that insight by connecting two worlds that have long been disconnected: the atomic-scale physics that governs true material behavior and the continuum-scale engineering models used to design real devices. Built on novel atomic-site-projected conductivity methods and accelerated through graph neural networks, SCACS predicts spatially varying, direction-dependent thermal and electrical transport across large million-atom systems, giving material design Engineers a physics-grounded view of where hot-spots will form in materials, how defects will steer current and which microstructural choices will make or break performance. Overview The SCACS Toolkit is an AI-driven multiscale simulation platform designed to accelerate the development and deployment of advanced materials. Today, materials innovation is slowed by a fundamental gap: High-fidelity physics models (e.g., molecular dynamics) are too computationally expensive for real-world design, while the engineering-scale tools rely on simplified assumptions that limit predictive accuracy. This disconnect leads to costly trial-and-error development cycles and unexpected material failures in critical systems. S…

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