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Install.pyH A D30-Sep-20213.2 KiB10665

MakefileH A D30-Sep-2021574 3818

Makefile.lammpsH A D30-Sep-202198 43

READMEH A D30-Sep-2021827 1512

README

1This directory contains files required to use the ML-PACE package, which
2provides the pace pair style, an efficient implementation of the Atomic
3Cluster Expansion potential (ACE).  ACE is a methodology for deriving a
4highly accurate classical potential fit to a large archive of quantum
5mechanical (DFT) data.  This package was written by Yury Lysogorskiy and
6others at ICAMS, the Interdisciplinary Centre for Advanced Materials
7Simulation, Ruhr University Bochum, Germany, http://www.icams.de
8
9You can type "make lib-pace" from the src directory to see help on how
10to download and build this library via make commands, or you can do the
11same thing by typing "python Install.py" from within this directory.
12
13More information about the ML-PACE implementation of ACE is available
14here:  https://github.com/ICAMS/lammps-user-pace
15