SOLUTION WORKFLOW · INTEGRATION PILOT

Reactions in solution

Inspect the reacting molecules, surrounding water and complete system forces.

Static reference configurations in explicit water. These are integration checks, not an equilibrated reaction trajectory or a production ML dataset.

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Reaction family

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Explicit water · QM/MM

Environment view QM-region forces

Drag to rotate · scroll to zoom. Blue: bulk-water oxygen; red: reactive-core oxygen; indigo: nitrogen; orange: phosphorus; yellow: sulfur; green: chlorine; brown: bromine. Larger spheres belong to the QM region. Bond lines are geometric guides.

Reference configuration

Saved configuration

Physical energy

Hartree (Ha). Total = embedded quantum + classical solvent and solute–solvent terms. Sampling bias is excluded.

Inspect an atom

Atom index (starts at 0)

Complete physical force: x, y, z in Ha/bohr. Arrows use a fixed scale and show the QM region; every solvent force is included in the download.

Download complete data ↓ Download NPZ + XYZ ↓ Download numerical checks ↓

What has been checked

Quantum reference: ωB97M-V / def2-TZVPD with electrostatic embedding. Classical environment: TIP3P water and the recorded force-field parameters. Configurations from the same source group must stay together when splitting training and test data.

No equilibrium, rate or generalisation claim follows from these static configurations.

Reactions in solution

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What has been checked

Learning test