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ATOMICREX released -- a versatile tool for the c ... (No replies)

9 months ago
erhart 9 months ago

We are happy to announce the recent release of the atomicrex code, which is a versatile tool for the construction of interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, for which electronic structure methods become computationally exorbitantly expensive. atomicrex covers a wide range of interatomic potential types and directly supports many different properties. This includes also, e.g., forces and energy differences such as in defect structures, which can be obtained from electronic structure calculations. The open architecture of atomicrex allows it to be used in custom model development scenarios beyond classical interatomic potentials while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.

More information including an extensive user guide and an API documentation can be found on

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