QMatBridge

A Python library for bridging classical materials databases to first-quantized Hamiltonians for fault-tolerant quantum simulation.

Fault-tolerant Hamiltonian-simulation research needs realistic electronic-structure inputs, and the one-off scripts that produce them rarely record where the data came from. QMatBridge defines a neutral intermediate representation (QMatEntry) that any database adapter can write and any downstream compiler or resource estimator can read, with provenance and a deterministic hash attached.

Materials Project ─┐
OQMD              ─┤  adapters ─▶ QMatEntry (NIR) ─▶ exporters ─▶ OpenFermion / qualtran / pyLIQTR
OPTIMADE sources  ─┘

Section	What you will find
Getting started	Install, build an entry, fetch from Materials Project
Vision	Design rationale and constraints
Oracle model	How LCU / qubitization metadata is represented
Adapters	Upstream sources and their status
API reference	Generated from the source docstrings

Status

Early-stage. The schema and JSON I/O are functional; the Materials Project adapter is implemented but not yet validated against the live API in CI; exporters are planned. See the roadmap.

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Created and maintained by Roberto Reis (@rmsreis).