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MolRec Specification

MolRec

One standard for heterogeneous molecular records — high information density, FAIR by construction. Systems, snapshots, trajectories, observables, and run logs in a single self-describing package.

MolRec

At a glance

One standard, one root

A record is the unit of interchange. Heterogeneous payload — definition, state, time series, observables, and run logs — under a single self-describing root. A reader walks it from the groups on disk.

root
 \-- meta
 \-- (system)
 \-- (frame)
 \-- (trajectory)
 \-- (forcefield)
 \-- (observables)
 \-- (method)
 \-- (status)
 \-- (metrics)

Features

One standard for heterogeneous, FAIR records

One standard One contract. Every MolCrafts tool opens the same root. Heterogeneous Topology, state, observables, and runs in one package. High density Write on change. No padded N_max. File count ignores nstep. FAIR Self-describing, open, reusable.

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Specification, then the binding