mp-pyrho: Quantum Chemistry Data Regridding

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library 0.5.1 ·python
verified May 26, 2026

mp-pyrho is a Python library providing tools for re-gridding periodic volumetric quantum chemistry data (e.g., charge densities, COHP, ELFCAR) into a consistent, resolution-agnostic representation suitable for machine learning applications. It is currently at version 0.5.1 and is actively maintained with a regular release cadence.

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