Computational materials science skill. DFT calculations, molecular dynamics for materials, crystal structure prediction, band structure analysis, and materials property prediction. Use when working with dft calculations, molecular dynamics for materials, crystal structure prediction.
Computational materials science skill. DFT calculations, molecular dynamics for materials, crystal structure prediction, band structure analysis, and materials property prediction.
logs/process-log.jsonl.report.md: concise method, results, interpretation, and file inventory in the user's language.results/: structured outputs, metrics, model artifacts, or extracted findings.figures/: English-only charts, diagrams, or panels when visual output is needed.data/: processed or derived datasets when transformation occurs.report.md and logs/process-log.jsonl reference the generated artifacts.If any gate fails: identify the specific failing check, fix the issue, and re-validate before proceeding.
logs/process-log.jsonl is updated with execution trace