mace-screening-and-relaxation

What problem does it solve?

This Skill prevents expensive DFT runs on low-value candidates by providing a fast, MACE-based screening and relaxation loop that prunes structures and produces concise handoff evidence for downstream VASP workflows.

Core Features & Use Cases

• Fast geometry cleanup and ranking using mace_relax_batch for relaxations and mace_sp_batch for single-point energy evaluations.
• Robust batching semantics that stage outputs under a separate output_root, collect batch_state_rel and batch_summary_rel, and preserve stdout/stderr/status artifacts for post-mortem inspection.
• Reproducible handoffs with explicit control of model, head, dispersion, and relax_lattice options, and guidance to keep dispersion settings consistent for adsorption-energy comparisons.
• Use Case: Screen a slab+adsorbate candidate pool to shortlist structures for final VASP relaxations and adsorption-energy calculations while avoiding unnecessary compute cost.

Quick Start

Run a MACE relax or single-point batch with mace_relax_batch or mace_sp_batch on your input_dir, place output_root outside input_dir, and use the produced batch_state_rel to decide which candidates to send to VASP.