nano-isaac

What problem does it solve?

nano-isaac provides an AI catalysis research assistant for AP-XPS spectroscopy, enabling researchers to interpret XPS binding energies, run surface chemistry simulations, parse VAMAS data, fetch reaction-parameter data, and orchestrate DTCS CRN workflows on metal surfaces such as Ag and Cu.

Core Features & Use Cases

• Interpret XPS data: binding energy lookups, peak assignments, and environment-aware shifts.
• DTCS CRN support: generate and simulate surface reaction networks, synthesize XPS spectra from CRNs.
• Data integration: access local nano-isaac datasets, Edison-literate literature context (cached), and MLIP-based screening when available.
• Use case: explore a new AP-XPS system, compare simulated spectra to experiments, and refine mechanistic hypotheses.

Quick Start

Launch the nano-isaac environment and run a minimal CRN example to verify the end-to-end workflow.