Standalone skill for dielectric and optical-response analysis from DFT results, including candidate screening for high-k, transparency, and anisotropy tradeoffs with selectable screening modes.
npx skills add chatmaterials/dielectric-analysis -g -ypython3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/analyze_dielectric_tensor.py fixtures/dielectric/dielectric_tensor.dat --json
python3 scripts/analyze_born_charges.py fixtures/born/born_charges.dat --json
python3 scripts/analyze_optical_response.py fixtures/optical/optical_spectrum.dat --json
python3 scripts/compare_dielectric_candidates.py fixtures fixtures/candidates/opaque-lowk fixtures/candidates/highk-lossy --target-epsilon 5.0 --max-anisotropy 2.0 --minimum-onset 0.0 --mode balanced --json
python3 scripts/compare_dielectric_candidates.py fixtures fixtures/candidates/highk-lossy fixtures/candidates/transparent-midk --target-epsilon 5.0 --max-anisotropy 2.0 --minimum-onset 2.5 --mode transparent --json
python3 scripts/export_dielectric_report.py --dielectric-path fixtures/dielectric/dielectric_tensor.dat --born-path fixtures/born/born_charges.dat --optical-path fixtures/optical/optical_spectrum.dat
python3 scripts/run_regression.py