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Electronic transport properties from first-principles calculations

MODNet: a framework for machine learning materials properties

Thermo_pw ⭐ 47

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Mdproptools ⭐ 5

A Python package for LAMMPS analysis tools

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