Run — from other tools¶

RootstockCalculator is a standard ASE calculator. Any tool that accepts an ASE calculator can use a Rootstock-hosted model in its place, without that tool needing the model's Python dependencies. You point the tool at a RootstockCalculator for a given (cluster, checkpoint) pair, and it talks to the isolated model environment through Rootstock.

The integrations below are planned. This page is a stub and will grow as each one is built out and documented.

MLIPx¶

MLIPx provides recipes for benchmarking and comparing machine-learned interatomic potentials. Because it operates on ASE calculators, Rootstock can supply the calculator for a given checkpoint, letting you run MLIPx comparisons against models installed on a cluster.

Status: planned / not yet documented.

quacc¶

quacc is a workflow engine for high-throughput computational materials science. Rootstock can serve as the calculator backend for quacc recipes, so workflows call a cluster-hosted model instead of bundling its dependencies.

Status: planned / not yet documented.

Other tools¶

Want another integration? Open an issue describing the tool and how you'd use it.