update mlp training default template

chenggroup · Nov 16, 2023 · 97d337d · 97d337d
1 parent 5f628cc
commit 97d337d
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/ai2_kit/feat/catalysis/__init__.py b/ai2_kit/feat/catalysis/__init__.py
@@ -228,7 +228,7 @@ def gen_lammps_input(self, out_dir='./out', **kwargs):
             'nsteps': 20000,
             'stepsize': 0.0005,
             'temp': 330,
-            'sample_freq': 100,
+            'sample_freq': 10,
             'pres': -1,
             'tau_t': 0.1,
             'tau_p': 0.5,

diff --git a/ai2_kit/res/catalysis/mlp-training.yml b/ai2_kit/res/catalysis/mlp-training.yml
@@ -37,7 +37,7 @@ workflow:
     lammps:
       nsteps: 1000
       timestep: 0.0005
-      sample_freq: 100
+      sample_freq: 10
       ensemble: nvt
       # Specific the artifacts to be used as initial structure here.
       system_files: $explore_data