Pymatgen Diffusion Analysis

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library 2025.11.15 ·python
verified May 26, 2026

Pymatgen-analysis-diffusion is an add-on module for the Materials Project's `pymatgen` library, specializing in the analysis of diffusion in solid-state materials. It provides tools for calculating mean squared displacement (MSD), determining diffusion coefficients from ab-initio molecular dynamics (AIMD) simulations, and analyzing diffusion paths. The current version is 2025.11.15, and releases are typically date-based, often aligning with updates to the core `pymatgen` library.

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