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hiPhive - A Python library for the efficient ext ... (No replies)

erhart
4 weeks ago
erhart 4 weeks ago

We have recently released the hiPhive package, which is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. It has been implemented in the form of a Python library, which allows it to be readily integrated with many first-principles codes and analysis tools accessible in Python.

hiPhive is hosted on gitlab and can be readily installed via pip from the PyPi repository. An extensive userguide can be found at https://hiphive.materialsmodeling.org




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Ab initio (from electronic structure) calculation of complex processes in materials