15 lines
827 B
Plaintext
15 lines
827 B
Plaintext
This directory contains files required to use the ML-PACE package, which
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provides the pace pair style, an efficient implementation of the Atomic
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Cluster Expansion potential (ACE). ACE is a methodology for deriving a
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highly accurate classical potential fit to a large archive of quantum
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mechanical (DFT) data. This package was written by Yury Lysogorskiy and
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others at ICAMS, the Interdisciplinary Centre for Advanced Materials
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Simulation, Ruhr University Bochum, Germany, http://www.icams.de
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You can type "make lib-pace" from the src directory to see help on how
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to download and build this library via make commands, or you can do the
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same thing by typing "python Install.py" from within this directory.
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More information about the ML-PACE implementation of ACE is available
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here: https://github.com/ICAMS/lammps-user-pace
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