## Quloud is a cloud-based materials calculation platform that allows the entire research team to easily use advanced materials calculation simulation software.

Materials simulation technologies such as first-principles calculations and molecular dynamics calculations can elucidate the structures of promising compounds and reaction routes of substances without conducting experiments, and are used in manufacturing fields such as materials, chemistry, drug discovery, and manufacturing. , is expected to be used to develop better materials more efficiently. On the other hand, many of the current materials calculation software are highly difficult for experts, and require computer hardware tuning, maintenance, and management, which is a major hurdle for researchers who want to start material calculations.

The cloud-based material calculation platform "Quloud" uses major open source software such as OpenMX, Quantum ESPRESSO, RSDFT, and LAMMPS, as well as Quemix's proprietary magnetic material simulation software, which requires only a PC browser connected to the Internet. You can start using Quloud-Mag right away. (Quloud-Mag is scheduled to be included in the next version) It is maintenance-free and can be used easily without the hassle of troublesome software version upgrades or hardware tuning work. There is no limit to the number of users using the service, and you can use it only for the period you want to calculate the theme.

Quloud aims to become the de facto standard cloud-based materials calculation platform that can be used not only by researchers who specialize in materials calculations but also by experimenters with no previous experience in materials calculations.

## 03

## Quemix proprietary calculation software and

Equipped with major domestic and international calculation software

You can use major domestic and international material calculation software such as RSDFT, OpenMX, and Quantum ESPRESSO, as well as magnetic material simulation software originally developed by Quemix.

Another advantage of Quloud, a cloud service, is that variations of the installed calculation software are automatically added through regular version updates.

## 02

## Large-scale calculation using HPC/parallel distributed processing

Quloud's calculator uses high-performance computing technology from Amazon Web Services. For simulations of large-scale models that require calculation time, by setting up parallel and distributed processing, it is possible to obtain calculation results within a realistic time range.

At Quemix, we are strongly promoting research and development of quantum algorithms with a view to using quantum computers as Quloud computers in the future.

## 01

## From beginners to veteran researchers

Excellent usability

With a user interface that allows modeling, simulation, and analysis to be performed seamlessly, it can be used intuitively by both material calculation experts and beginners who are inexperienced with material calculation. There is no limit to the number of users who can use it, so all researchers involved can use it and share calculation results. Quloud can be used with just a browser connected to the Internet, making it easy for researchers in remote locations to conduct collaborative research.

## 初めての人でも分かりやすい優れたGUI

## Why choose Quloud?

## Calculation software available on Quloud

Quloud can be used with major domestic and international material calculation software such as RSDFT, OpenMX, PIMD, Quantum ESPRESSO, and LAMMPS, as well as Quemix's original simulation software.

Quloud-Mag is a magnetic material simulation software originally developed by Quemix that supports the development of magnetic materials and devices. (Planned to be implemented in the next version)

## Quloud-Mag

## Magnetic material simulation

PIMD is an open source software for parallel molecular simulations that was independently developed by Dr. Motoyuki Shiga (Chief Researcher, Japan Atomic Energy Agency).

## PIMD

## machine learning molecular dynamics

Self-learning hybrid Monte Carlo

LAMMPS is a classical molecular dynamics (MD) calculation program developed by S. Plimpton's group at the US Department of Energy's Sandia National Laboratories.

## LAMMPS

## Classical molecular dynamics calculation

Quantum ESPRESSO is a standard open source first-principles calculation simulation software used worldwide.

## Quantum ESPRESSO

An open software package for performing first-principles simulations of matter from the atomic level.

## OpenMX

This is simulation software that enables large-scale parallel calculations that discretize the space in which matter exists and perform numerical calculations.

## RSDFT

## First-principles electronic structure calculation

total energy

Electronic state SCF calculation

Structural optimization calculation

Lattice constant optimization calculation

Chemical reaction barrier calculation

First-principles molecular dynamics calculations

Electronic band structure calculation

Electronic density of states calculation

Atomic structure visualization

Bulk crystal and point defect modeling

Band structure visualization

Density of states visualization

Surface slab model creation

hydrogen termination

Atomic restraint

Initial spin configuration

## Available model creation functions, calculation functions, analysis and visualization functions

Wave function and electron density*¹ Visualization

Brillouin Zone*² Visualization

molecular dynamics animation

Uniform electric field*³ applied

Charge state correction

Cohesive energy calculation

Formation energy calculation

Equilibrium phase diagram calculation

classical molecular dynamics calculations

radial distribution function

diffusion coefficient

Crystal structure database linkage

Molecular structure database linkage

Interface structure modeling

Cell shape conversion

*¹ Volume data / *² Sample k-point and band path / *³ saw-tooth type