FerroDispCalc documentation

Contents

FerroDispCalc documentation#

FerroDispCalc (fdc) is a Python toolkit for pre- and post-processing of atomic simulations of ferroelectric materials, with special focus on analyzing ionic displacements and polarization calculations.

Features#

Pre-processing

  • Build neighbor lists through intuitive APIs supporting various crystal systems (ABO<sub>3</sub> perovskites, HfO₂, In₂Se₃, etc.)

  • Structure file format conversion (supports POSCAR, LAMMPS data, XYZ, etc.)

Core Computation

  • Python Interface: Calculate ionic displacements, average structures, and perovskite polarization

  • C++ Interface: High-performance processing of LAMMPS trajectory files for:

    • Average structure calculation

    • Ionic displacement

    • Local polarization (perovskite-specific)

    • Local lattice distortion

  • LAMMPS Plugin: Real-time computation during MD simulations via compute commands:

    • On-the-fly displacement monitoring

    • Instant polarization access

Post-processing

  • Automated visualization of vector fields (displacement/polarization)

Getting Started

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