potentialmind Control¶

POSCAR Control¶

Used to select the POSCAR file.

Input	Output
None	POSCAR file path

Parameter configuration:

Open                                        Select the POSCAR file

File                                        Displays the path of the POSCAR file

Relax Control¶

It is used to relax the structure determined by POSCAR file.

Input				Output
POSCAR	INCAR	POTCAR	KPOINTS	PROCAR	CONTCAR	OUTCAR	VASPRUN

Parameter configuration:

Relax                                       The corresponding structure is relaxed according to the input file

Static Control¶

Used for static self consistency of the structure determined by POSCAR file.

Input				Output
POSCAR	INCAR	POTCAR	KPOINTS	PROCAR	CONTCAR	OUTCAR	VASPRUN

Parameter configuration:

Static                                      The corresponding structure is relaxed according to the input file

Datasets Control¶

Used to select a dataset file.

Input	Output
Data Files	Sampled Data

Parameter configuration:

Open                                        Select the data set you want

File                                        Displays the path of the dataset file

Potential Control¶

Used to generate data from a selected dataset file for calculation.

Input	Output
Data Files	Sampled Data

Parameter configuration:

Generate                                    It is divided into dogenerate and readgenerate

Open Generate.in files                      Read the parameters from the generate. in file

Set Params

Init                                        It is divided into doinit and readinit

Normalize                                   It is divided into donormalize and readnormalize

Generate

Train Control¶

Use machine learning for training.

Input	Output
Data Files	Sampled Data	Potential Path

No parameter

Train Neural Network控件¶

The neural network is constructed by multi-layer perceptual algorithm with back propagation.

Input	Output
None	None

Parameter configuration:

Name                                        The name of neural network

Neurons in hidden layers                    The number of neurons in the hidden layer

Activation                                  Activation methods include identity, logistic, tanh and relu

Solver                                      Such as L-BFGS-B，SGD，Adam

Regularization                              Regularization coefficient, from 0.0001 to 1000

Maximal number of iterations                Maximum number of iterations

Apply Automatically                         The settings can be automatically applied when it is checked. To cancel the check, you can manually click Apply Automatically, which is checked by default

Predict Control¶

Used for prediction accuracy.

Input		Output
Data Files	Potential Path	Sampled Data	Data

No parameter

potential Control¶

Used to input interface potential function file.

Input	Output
None	Path1	Path2	Potential Data

Parameter configuration:

Systems                                     Name of the system

File Type                                   File type, file in WTF format can be selected

Elements                                    Enter the element to calculate

Done

Open                                        Choose a path

File                                        Displays the path of the selected file

Run

ASE Control¶

Using vasp to run ASE calculation.

Input		Output
POSCAR	Potential Path	XDATCAR	OSZICAR	CONTCAR	OUTCAR	VASPRUN	Temperature Data

Parameter configuration:

Run ASE                                     Run ASE

AIMD Control¶

Using vasp to run AIMD calculation.

Input				Output
POSCAR	INCAR	POTCAR	KPOINTS	XDATCAR	OSZICAR	CONTCAR	OUTCAR	VASPRUN	Temperature Data

Parameter configuration:

Systems                                     System name of calculation

POTIM                                       Set the value of the potim parameter from 1 to 5

NSW                                         Set NSW steps

Done                                        Setup complete

Run AIMD                                    Run AIMD

Analyzer Control¶

For data analysis.

Input	Output
Data Files	bandstructure	no useful	sampled Data

No parameter

OUTCAR Control¶

Used to enter the OUTCAR file.

Input	Output
None	file path

Parameter configuration:

Open                                        Select the required OUTCAR file

File                                        Displays the path of the file

Auto-generate                               When checked, OUTCAR can be generated automatically. When unchecked, you can manually click Generate OUTCAR, which is checked by default