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flag *unified* keyword as newly added in the next patch release

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Axel Kohlmeyer
2022-09-24 15:31:47 -04:00
parent bab115e993
commit ef8090fdd1
1 changed files with 12 additions and 8 deletions
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doc/src/pair_mliap.rst
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@ -40,15 +40,17 @@ Description
"""""""""""
Pair style *mliap* provides a general interface to families of
machine-learning interatomic potentials. It allows separate definitions
machine-learning interatomic potentials. It allows separate definitions
of the interatomic potential functional form (*model*) and the geometric
quantities that characterize the atomic positions (*descriptor*). By
defining *model* and *descriptor* separately, it is possible to use many
different models with a given descriptor, or many different descriptors
with a given model. The pair style currently supports only *sna* and *so3*
descriptor styles, but it is straightforward to add new descriptor
styles. By using the *unified* pair style, it is possible to define a
Python model that combines functionalities of both *model* and *descriptor*.
quantities that characterize the atomic positions (*descriptor*).
By defining *model* and *descriptor* separately, it is possible to use
many different models with a given descriptor, or many different
descriptors with a given model. The pair style currently supports only
*sna* and *so3* descriptor styles, but it is straightforward to add new
descriptor styles. By using the *unified* keyword, it is possible to
define a Python model that combines functionalities of both *model* and
*descriptor*.
The SNAP descriptor style *sna* is the same as that used by
:doc:`pair_style snap <pair_snap>`, including the linear, quadratic, and
@ -173,6 +175,8 @@ to specify the path for these *model* and *descriptor* files.
larger systems since their size depends on the total number of
neighbors per MPI process.
.. versionadded:: TBD
The *unified* keyword is followed by an argument specifying the
filename containing the serialized unified Python object and the "ghostneigh" toggle
(0/1) to disable/enable the construction of neighbors lists including