mp-pyrho: Quantum Chemistry Data Regridding
JSON →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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API endpoints
full doc /v1/registry/mp-pyrho
install /v1/registry/mp-pyrho/install
compatibility /v1/registry/mp-pyrho/compatibility