ferrodispcalc

Utilities for preprocessing and postprocessing molecular simulations of ferroelectric materials.

Purpose

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

Highlights

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• 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

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

<div align=center> <img src="./gallery/PTO-STO-superlattice/profile/YZ_0.png" width=40%> </div>

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

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

<div align=center> <img src="./gallery/PTO-HH-DW/PTO-HH-DW-profile.png" width=100%> </div>

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

Documentation

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

Install

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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!

Papers used this package

1. GPUMDkit (submitted soon)
2. Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO (under review @ MRS Comm.), arXiv:2601.13125 (2026) (perovskite system)
3. Phys. Rev. Lett. 136, 016801 (2026) (organic-inorganic hybrid system)
4. J. Phys. Chem. C 129, 21538 (2025) (perovskite system)
5. Dipolar Nematic State in Relaxor Ferroelectrics (under review @ PRX),arXiv:2509.01464 (2025) (perovskite system)
6. Phys. Rev. X 15, 021042 (2025) (HfO2 system)