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.