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.
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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.
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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.
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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
Function introduction
Atomic structure data search/file upload
To start material calculations or modeling, you need to prepare the original atomic structure. Quloud allows you to prepare these by searching for crystal structures (Materials Project) and molecular structures (PubChem) in external databases, and by uploading atomic structure files that are compatible with major formats.
Selection of calculation software
Quloud allows you to use various material calculation software such as first-principles calculation, classical MD, machine learning MD, etc., and you can compare one model with multiple first-principles calculation software or You can easily carry over the results and run a completely different simulation.
Atomic structure modeling ①
Ideally, a crystal can be expressed as a repeating small unit structure, but in real materials there are always defects and impurities that break the repeating pattern. Quloud has the ability to create supercell models of crystals and create models with defects and impurities introduced.
Atomic structure modeling ②
Surface and interface models are also very important as models for realistic materials. It is not easy for users to create these models manually, but with Quloud, it is possible to create surface and interface models simply by intuitively setting physical quantities using the GUI.
Atomic structure modeling ③
Quloud can handle not only crystal structure data but also molecular structure data. This makes it easy to create a supercell model from the structure of an isolated molecule, or to introduce molecules into a crystal or surface model, for example.
Visualization of calculation results ①
Not only can you obtain simulation results as tables or files, but you can also check the results immediately on your browser using graphs and other visualization methods.
Visualization of calculation results ②
When performing calculations that evolve over time, such as molecular dynamics simulations, it is also possible to visualize the results as animations.
