Solid-state synthesis science analyzer (S4)

This package is designed to solve the modeling of solid-state synthesis in the synthesis text-mining project. It has the following objectives:

  1. Compute thermodynamic quantities for arbitrary compounds by interpolation using DFT data (from the Materials Project, MP).

  2. Decompose solid-state reactions into pairwise intermediate reactions by optimizing grand potential.

  3. Calculate synthesis features for machine-learning the prediction of solid-state synthesis conditions.

  4. Train machine-learning models by properly performing feature engineering, feature selection, and model validation methods.

Contents

Indices and tables

Citation

If you find this package useful, please consider citing the following paper:

  • Haoyan Huo, et. al. Machine-learning rationalization and prediction of solid-state synthesis conditions, 2021, in preparation.