Scientific Computational Materials

Computational materials science

Computational materials science skill. DFT calculations, molecular dynamics for materials, crystal structure prediction, band structure analysis, and materials property prediction.

Use This Skill When

• DFT calculations.
• Molecular dynamics for materials.
• Crystal structure prediction.
• Band structure analysis.
• Materials property prediction.

Required Inputs

• Research objective, decision target, or hypothesis.
• Available data, source constraints, and domain assumptions.
• Required outputs, success metrics, and deadline or reproducibility constraints.

Workflow

1. Confirm scope, assumptions, and the exact artifact set to save.
2. Apply the narrowest domain method that answers the request with defensible evidence.
3. Save code, tables, figures, and intermediate outputs to files instead of chat-only output.