ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Updated READMEs in lib/pace and src/USER-PACE

Browse Source
This commit is contained in:
Aidan Thompson
2021-04-08 13:00:20 -06:00
parent d1fd2f74d1
commit 22a337b393
2 changed files with 34 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
lib/pace/README
View File

@ -1,9 +1,18 @@
This directory contains files required to use the USER-PACE package.
This directory contains files required to use the USER-PACE package,
which provides the pace pair style, an efficient implementation of
the Atomic Cluster Expansion potential (ACE).
ACE is a methodology for deriving a highly accurate classical potential
fit to a large archive of quantum mechanical (DFT) data.
This package was written by Yury Lysogorskiy and others
at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation,
Ruhr University Bochum, Germany, http://www.icams.de
You can type "make lib-pace" from the src directory to see help on
how to download and build this library via make commands, or you can
do the same thing by typing "python Install.py" from within this
directory.
More information about the USER-PACE implementation of ACE
is available here:
https://github.com/ICAMS/lammps-user-pace