Deep potential model and dataset for water autoionization and glycine tautomerism in bulk water.

This dataset contained systems for a glycine molecule (with the zwitterionic, neutral, anionic, or cationic form) in water and pure water, labeled by the M06-2X functional. All systems include 0-1 pairs of hydronium and hydroxide ions, utilizing enhanced sampling for water autoionization.This deep potential model can describe glycine tautomerism in water and water autoionization with M06-2X (hybrid meta-GGA functional) precision. The compressed model is more efficient for conducting molecular dynamics. For more details, see the paper and supporting information. glycine_10_12ns.lammpstrj.xz contains a 2‑ns segment of the glycine MD trajectory (10–12 ns) with element indices 1=H, 2=O, 3=N, 4=C, output every 10 fs.