@mmoderwell

Generate a simulated powder XRD pattern and return a previewable plot with peak metadata.

Generate vacancy, substitutional, and interstitial defect candidates from a structure. Results are returned via webhook.

Predicts the optimal k-point length unit for DFT convergence studies.

Predicts the maximum electric field gradient.

Predicts the phonon density of states sampled at 66 frequency points.

Predicts the Eliashberg spectral function α²F(ω) sampled at 100 frequency points.

Predicts the electronic density of states at the Fermi level for superconductor analysis.

Predicts the Voigt-averaged shear modulus Gv.

Predicts the exfoliation energy, useful for identifying cleavable 2D materials.

Predicts the n-type Seebeck coefficient at 600 K from the JARVIS-DFT dataset.

Predicts the static dielectric function εx.

Predicts the p-type Seebeck coefficient at 600 K from the JARVIS-DFT dataset.

Predicts the n-type thermoelectric power factor.

Predicts the total magnetic moment per unit cell.

Predicts the maximum component of the dielectric tensor from DFPT calculations.

Predicts the superconducting critical temperature Tc.

Predicts the electronic (high-frequency) contribution to the dielectric function ε∞x.

Predicts the Voigt-averaged bulk modulus Kv.

Predicts the maximum piezoelectric strain coefficient dij from DFPT calculations.

Predicts the Debye temperature for superconductor analysis.