add doc

MaterSim · Mar 4, 2021 · 9b307a4 · 9b307a4
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diff --git a/examples/Si-SNAP-NN-LAMMPS/README.md b/examples/Si-SNAP-NN-LAMMPS/README.md
@@ -12,6 +12,7 @@ After training is complete, you expect to find a folder called `Si-snap` with se
 - `DescriptorParams.txt`: parameters to compute the descriptor in LAMMPS format
 - `NN_weights.txt`: weight parameters of the model in LAMMPS format
 
+The training takes about 20-30 minutes. If you cannot wait, please skip this step and use the existing files for the following steps.
 
 ## Atomistic simulation via ASE 
 PyXtal\_FF provides a built in `ASE` calculator. You can simply use it for some light weight calculations.

diff --git a/examples/Si-SNAP-NN-LAMMPS/snap_train.py b/examples/Si-SNAP-NN-LAMMPS/snap_train.py
@@ -11,7 +11,9 @@
     os.system('wget ' + url + TrainData)
     os.system('wget ' + url + TestData)
 
-descriptor = {'Rc': 5.0,
+descriptor = {'type': 'SNAP',
+              'weights': {'Si': 1.0},
+              'Rc': 5.0,
               'parameters': {'lmax': 3},
               'ncpu': 1,
              }