From 97d337daccb902b1f12eb355d72df2c4ca0c7576 Mon Sep 17 00:00:00 2001 From: "weihong.xu" Date: Thu, 16 Nov 2023 15:52:45 +0800 Subject: [PATCH] update mlp training default template --- ai2_kit/feat/catalysis/__init__.py | 2 +- ai2_kit/res/catalysis/mlp-training.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/ai2_kit/feat/catalysis/__init__.py b/ai2_kit/feat/catalysis/__init__.py index 49a00e6f..e7510057 100644 --- 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 index c87e110e..d44b3d9f 100644 --- 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