WMD-group/PDynA
Python package to analyse the structural dynamics of perovskites
This tool helps materials scientists and chemists analyze the dynamic behavior of perovskite materials using molecular dynamics (MD) simulation data. You provide MD trajectories from simulations (e.g., VASP-XDATCAR, LAMMPS, PDB files), and it outputs detailed structural properties like lattice parameters, octahedral distortion and tilting, and A-site molecular orientation. It's designed for researchers studying perovskite stability, phase transitions, and performance.
Available on PyPI.
Use this if you need to quantitatively understand the structural dynamics of perovskite materials from your molecular dynamics simulation output, especially regarding octahedral tilting and distortion.
Not ideal if you are working with materials other than perovskites or if your primary interest is not in detailed structural dynamics derived from MD simulations.
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50
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5
Language
Python
License
MIT
Category
Last pushed
Jan 14, 2026
Commits (30d)
0
Dependencies
5
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