Installation
Inputs
input.yaml
Generate_features
Preprocess
Train_model
Random_seed
Params
Data
Path and format
Data extraction
Preprocessing
Neural network
params_XX
structure_list
run.py
Quick tutorial
Advanced features
Release note
FAQ
SIMPLE-NN
Inputs
input.yaml
Data
Edit on GitHub
Data
In this section, you can find the parameters related to reference data that are used in SIMPLE-NN.
Path and format
type
struct_list
refdata_format
compress_outcar
save_directory
save_list
absolute_path
Data extraction
read_force
read_stress
dx_save_sparse