Advance/NanoLabo is a software for first-principles calculations and molecular dynamics, “designed for beginners.”

Advance/NanoLabo is a Graphical User Interface (GUI) designed to work with open-source materials analysis software, such as Quantum ESPRESSO and LAMMPS. You can search material databases such as Materials Project and easily set up modeling and computational conditions. First-principles and molecular dynamics calculations can be performed, and the results are visualized instantly. The intuitive and user-friendly GUI, designed for beginners, has garnered support from many users, with hundreds of sales both domestically and internationally since its launch in 2018.

1. Intuitive and User-Friendly GUI

2. Versatile Modeling Capabilities

3. Compatible with NN Force Fields

Designed for intuitive operation with only the minimal necessary steps, it is ideal for those just beginning with material simulation.

Supercells, impurity substitution, lattice defects, space group determination, surface and interface models, organic molecule drawing, molecular adsorption, solvent filling, polymer modeling, and more.

In addition to open-source general Graph Neural Network force fields(Open Catalyst, M3GNet, CHGNet), you can use force fields created with our proprietary Advance/NeuralMD. The force field database is also available publicly.

The majority of users are experimental researchers.

Many software for first-principles calculations and molecular dynamics are designed for theoretical and computational researchers, and are not suitable for experimental researchers to conduct material simulations alongside their primary work. However, our Advance/NanoLabo is designed as a truly user-friendly GUI that can be easily handled even by beginners, such as experimental researchers. In fact, as of December 2023, 54% of our several hundred users are experimental researchers.

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User Ratio of Advance/NanoLabo
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For detailed technical specifications of Advance/NanoLabo, please download and view the product catalog (PDF).

The product can be downloaded from here.

Please see here for product price.

Advance/NanoLabo is also available as a virtual desktop in the cloud. This service is provided in combination with workstation-level computing resources. The Python environment required to use graph neural network force fields is also pre-configured and ready to use. The cloud environment uses Microsoft Azure Virtual Desktop and is managed by AdvanceSoft.

Please see here for more details.

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Users of Advance/NanoLabo

We are listing only a portion of users who have granted permission for publication.

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