ferrodispcalc

Utilities for preprocessing and postprocessing molecular simulations of ferroelectric materials.

Purpose

---

ferrodispcalc provides small, focused tools to compute ionic displacements, polarization and octahedral tilts for perovskite-like materials, and to visualize results efficiently.

Highlights

---

• Build neighbor list with easy-to-use API.
• Compute ionic displacements from trajectories / single structure.
• Compute polarization and octahedral-tilt descriptors for perovskite-type structures.
• On-demand visualization helpers for common plots.
• LAMMPS plugin for efficient, in-situ calculations during MD runs.

Gallery

---

The local polarization of (PbTiO₃)/(SrTiO₃) superlattice in real space.

Path: ./gallery/PTO-STO-superlattice/plot.py

Profile of Head-to-head charged 180-degree domain wall in PbTiO₃

Path: ./gallery/PTO-HH-DW/plot.py

Documentation

---

More detailed information, example usage, and API docs: https://moseyqaq.github.io/ferrodispcalc/

Install

---

git clone https://github.com/MoseyQAQ/ferrodispcalc.git
cd ferrodispcalc
pip install -e .

We plan to publish this package to PyPI soon.

Credit

Please cite this repo if it helps your research. Thanks!