diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index 69bde85c5b..dd021eb84c 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -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 `, 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