An application for analyzing substitutional effects in high-entropy perovskites (HEPs), supporting compositional screening, property prediction, and performance optimization.

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• ⭐️ Please STAR this repository if you find it helpful :)

• ✉️ Please contact us (gliu4@wpi.edu; yzhong@wpi.edu) for any questions or suggestions.

1. Select Substitutional Sites: In the Substitutional Sites section, choose whether to substitute the A site or B site in the ABO3 perovskite structure.

2. Select Substitutional Elements: In the Substitutional Elements section, select the desired substituents to form five-element high-entropy perovskites. Supported elements include:

   • A-site: Ca, Sr, Ba, Ce, Pr, Nd, Sm, Gd
   • B-site: Ti, V, Cr, Mn, Fe, Ni, Cu, Zn

3. Select Substitutional Concentrations: In the Substitutional Concentrations section, specify the concentration (at.%) for each selected substituent. Each substituent's concentration can range from 15 at.% to 40 at.%.

4. Select System Conditions: In the System Conditions section, specify the temperature (K) for the simulation. The temperature range is from 500 K to 2500 K. Note that these settings only apply to diffusivity and conductivity predictions.

5. Predict: Click the Predict button to initiate the prediction process. The system will process the input parameters and generate predictions for the target properties including formation energy (eV/atom), lattice distortion (%), atomic distance (Å), and diffusion coefficient (cm²/s).

If you use this code in your research, please cite our paper:

@article{
  title={Substitutional Effects at A- and B-Sites in High-Entropy ABO3 Perovskites: Insights from Machine Learning-Accelerated Simulations and Active Learning},
  author={G. Liu and S. Yang and Y. Zhong},
  journal={},
  volume={},
  number={},
  pages={},
  year={2025}
}