On the Work page, Materials Square offers intuitive workflows to make materials simulations and electronic structure calculations as simple as possible – from building the crystal to the graphical analysis of results. Available software packages are Quantum Espresso (QE), LAMMPS.
A work is comparable to a folder which contains all parts (modules) of the simulation project. Jobs, on the other hand, are single orders to the MatSQ servers to run a calculation. Thus, a work can contain several jobs.


Select the 'Work' menu to start Job or see a list of all saved works.
To create a new project, click a workflow template next to ‘Start Simulation’.
Scroll to see template list. If there is the template which matches with you want to calculate, click that to make a new work page.
This directs you to a new work page where you can choose between workflow templates, or add modules manually.


Give your work a name in the popup window and save. This function can find in the bottom left corner of the screen, also.


We have predefined workflows for different applications.
Depending on what you want to calculate, one of these templates might fit your needs.
Workflow templates are designed for fast, easy results and guide you through the simulation step by step.
Preset module types as well as calculation methods provide a target-oriented starting point.
Nonetheless, you can always change these presets during the procedure to have full control over the simulation.


This workflow is ideal to calculate the total energy of a system using DFT. It consists of three steps:
  • building the crystal in the Visualizer & Manipulator module
  • specifying calculation in the Quantum Espresso module (scf/relax)
  • showing computational result in the Energy module.
In the Quantum Espresso module, scf (self-consistent field) is preset as calculation mode; however, this can be changed. For more details on the modules, see QE input description page .


This workflow is tailored to DFT calculations of the density of states (DOS) of a system. It differs from the Basic Energy Calculation workflow in steps 2 and 3:
  • building the crystal in the Visualizer & Manipulator module
  • specifying calculation in the Quantum Espresso module (scf/relax) and setting large k-point
  • plotting density of states in the DOS module.
The DOS workflow sets the Quantum Espresso calculation mode to scf. This can be changed. DOS is greatly affected by K-points. Set a large K-point for good results. For more details on the modules, see QE input description page .


This workflow have set to make charge density difference calculation easy. The Charge density difference needs two charge density. Therefore, step 1~3 is similarly repeated in step 4~6.
  • building the first crystal in the Visualizer & Manipulator module
  • specifying first calculation in the Quantum Espresso module (scf/relax)
  • visualize first charge density
  • building the second crystal in the Visualizer & Manipulator module
  • specifying second calculation in the Quantum Espresso module (scf/relax)
  • visualize second charge density
  • calculate charge density difference
The Charge Density Difference workflow sets the Quantum Espresso calculation mode to scf. This can be changed. For more details on the modules, see QE input description page and QE input description page for post-processing .


The band structure workflow consisted of three calculation, Default DFT calculation, eigenvalue re-ordering calculation, and band-related properties calculation. This can be achieved by following these steps:
  • building the crystal in the Visualizer & Manipulator module
  • specifying calculation in the Quantum Espresso module (scf/relax)
  • specifying calculation in the connected Quantum Espresso module (bands/nscf)
  • specifying solver in the connected Quantum Espresso module (bands.x)
  • plotting band structure
The Band Structure workflow sets the Quantum Espresso calculation mode according to step. This can be changed.
Step 1 and 2 can combine to one, but it will take more calculation time.
In step 2, The k-points mode should be set crystal or crystal_b mode with the k-points set along the high-symmetric point path for well continuous band structure.
For more details on the modules, see QE input description page and QE input description page for band calculation .



This workflow is made to easily perform molecular dynamics (MD) simulation and visualize the movie of dynamic motions of atoms. You can simulate by doing follow steps:
  • building the crystal in the Visualizer & Manipulator module
  • selecting MD potentials in the list
  • submit the job
  • visualize data after jobs are finished



If you wish to create a personal workflow for your calculation, you can import individual modules from the module selector located at the bottom right of the screen. The modules are divided in five groups:
  • In Job loader module, you can load previous calculation module.
  • Visualization modules allow you to build, visualize, and manipulate your system prior to the calculation.
  • In Simulation modules, you can specify the input script defining your simulation. MatSQ offers a graphical interface which enables you to easily adjust main settings based on Quantum Espresso, or LAMMPS codes.
  • Analysis modules graphically display simulation results for a fast analysis of calculated system properties. For example, you can plot the band structure or the energy convergence of relaxed nuclei – directly on the web.
  • Last, and perhaps least, the Et cetera section features a memo module to note important information about your project.
Every job requires at least one visualizer and one simulator.
However, a work can consist of many visualizers, simulators, and analyzers.
This can be helpful, for example, if you want to do several simulations with the same structure.
After job submission, it is your choice to either analyze results with MatSQ modules or to download the data for post-processing with other software.



MatSQ aims to build work using modules by 'connecting' like block toy assembly. You can add modules in two ways.


You can find button below every module. This button for add module like module selector, but they have a little different role. If you click button, then Connected module added below the module. The type of modules available is different according to original modules, calculation types, and calculation states.


‘Module Selector’ can find at the right bottom of work page window. All module of MatSQ can find in this window. It consists of four steps:
  • Select modules in Module Selector.

  • Check whether there are modules connectable.

  • If there are connectable modules, they see clearly. Others become translucent. Click anywhere of the connectable module.

  • A colored bar will be displayed on the left to indicate that they are connected. You can now use the module.


Rename Rename module name by clicking the title of module.
Move You can move module as you want by drag & drop.
Fold The module can minimize by clicking ▲.
Simple memo ‘Simple memo’ is the function for memorize short information.
Connect module A certain module can use independently or connect with other modules to mark two have a relationship. You can see this icon in Memo, Movie module.
Fullscreen on If you want to see certain module bigger, click ‘Fullscreen on’ icon of that module. This appropriate for presentation. You can apply this to visualizer to capture the structure in a large size.
Report issue Please send us a module issue by clicking this ‘Report issue’ icon. The popup contains your account information, job ID to help to solve the problem. Writing bug occurred situation or related information in the message part could help deal with the issue.
Delete module Delete unused or unwanted module by clicking this icon. If you want to undo this task, press F5 to refresh and to rollback to the last saved state.

ID A unique value to distinguish it from other works. Do not confuse with Job ID.
Name The name of the work.
Formula The formula of the Structure builders in the work page
Updated Last saved date
Modules Type and number of modules in the work page
Clone Duplicate work page
Delete Delete work page (The calculated data log still appear in data page)


This page has been created by SimPL. Last update: January 4 2019