Concepts

As-predicted

Every number is what the named model predicted, as it predicted it. The catalog does not score, rank or correct models, and no record carries a comparison to DFT or experiment. Model-model spread is shown because it is a plain fact about the predictions.

A record

One record is one (system, process, model, model version) combination: a barrier in eV, an attempt frequency in Hz, the protocol version that produced them, and provenance (the commit and run). Records are immutable and keyed by <system>/<process>/<model>@<version>. Records may also carry the NEB image energies along the minimum energy path (path_energies_eV).

Rate constant

k(T) = attempt frequency x exp(-barrier / kT), with k in 1/s, barrier in eV, T in K. The client's Rate.at(T) computes it.

Protocol version

A protocol fixes how a process is computed (cell, constraints, NEB settings, prefactor convention). The same protocol is applied to every model, so differences between records of one process come from the models.

Systems and processes

A system is a surface such as Cu/Cu(100). A process is a named event from the taxonomy, for example adatom_hop. Look both up through /v1/systems and /v1/processes.