24 lines
1.0 KiB
Plaintext
24 lines
1.0 KiB
Plaintext
The ML-PACE package provides the pace pair style,
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an efficient implementation of the Atomic Cluster Expansion
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potential (ACE).
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ACE is a methodology for deriving a highly accurate classical
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potential fit to a large archive of quantum mechanical (DFT) data.
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This package was written by Yury Lysogorskiy and others
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at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation,
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Ruhr University Bochum, Germany (http://www.icams.de).
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This package requires a library that can be downloaded and built
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in lib/pace or somewhere else, which must be done before building
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LAMMPS with this package. Details of the download, build, and
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install process for this package using traditional make (not CMake)
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are given in the lib/pace/README file, and scripts are
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provided to help automate the process. Also see the LAMMPS manual for
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general information on building LAMMPS with external libraries
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using either traditional make or CMake.
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More information about the ML-PACE implementation of ACE
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is available here:
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https://github.com/ICAMS/lammps-user-pace
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