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Shyue Ping Ong
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# Introduction | ||
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MatCalc is a python library for calculating materials properties using machine learning interatomic potentials. | ||
MatCalc is a python library for calculating materials properties using machine learning interatomic potentials (MLIPs). | ||
Calculating various materials properties can require relatively involved setup of various simulation codes. The | ||
goal of MatCalc is to provide a simplified interface to access these properties with any MLIP. | ||
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# Outline | ||
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The main base class in MatCalc is PropCalc (property calculator). All PropCalc subclasses should implement a | ||
`calc(structure) -> dict` method that takes in a Pymatgen Structure and returns a dict of properties. | ||
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In general, PropCalc should be initialized with a model, which is then used by either ASE or LAMMPS or some | ||
other simulation code to perform calculations of properties. | ||
In general, PropCalc should be initialized with an ML model or ASE calculator, which is then used by either ASE, | ||
LAMMPS or some other simulation code to perform calculations of properties. |