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Physical Sciences and Engineering

BLAST – Bridging Length/Time Scales Using Atomistic Simulation Toolkit

Argonne-developed framework allows researchers to train and deploy models for a broad class of materials.

BLAST is a multi-fidelity, scale-bridging framework that allows users to train and develop their own classical atomistic and coarse-grained interatomic potentials (force fields) for molecular simulations.

BLAST is designed to address several long-standing problems in the molecular simulations community: unintended misuse of existing force fields due to the knowledge gap between developers and users; bottlenecks in traditional force field development approaches; and other issues related to the accuracy, efficiency, and transferability of force fields.