MD training datasets for GaPFlow tutorials
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Collection of molecular dynamics (MD) simulations used as training datasets for multiscale simulations of lubrication using the GaPFlow framework.These training simulations are used in the tutorials of GaPFlow (https://hannes-holey.github.io/GaPFlow/tutorials/index.html) to showcase simulations with data-driven constitutive laws from MD simulations. gapflow_training_lj.tar.gz contains simulations of a Lennard-Jones fluid confined between face-centered cubic (fcc) walls. gapflow_training_mol.tar.gz contains simulations of hexadecane (TraPPE-UA) confined between fcc gold (EAM) walls.
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Zenodo创建时间：
2026-02-25
