HPC4All: Materys' Cloud Platform for Accessible Quantum Simulations

Funded by: ICSC Foundation – I4S (ICSC for Startup) Program

Grant amount: €60,000

Project Overview

HPC4All improved the cloud-based platform developed by Materys srl to simplify and automate the use of quantum simulation tools, removing the technical and economic barriers that limit their adoption. Funded by the ICSC Foundation, the project improved the abstractions needed for ICSC resources and enabled deployment on the INFN cloud, making it accessible to Italy's leading research computing centers.

The primary goal was to:

• Execute workflows on multiple remote HPC systems
• Extend the authentication mechanism to support agent authentication and hardware security keys
• Implement user support interfaces
• Manage, store, and share data efficiently
• Improve the scientific workflows available on the platform

Achievements

• Fully operational platform with secure authentication and multi-cluster management.
• Complete workflows for:
• Advanced options for electronic structure simulations (pw.x).
• Reaction barrier calculations (neb.x).
• User-friendly interface featuring:
  • A molecular builder for 3D model creation.
  • Interactive visualization of results and atomic trajectories.
• Integrated support system (ticketing and live chat).
• Backup and auto-scaling functionalities to ensure stability and security.
• Validation with real users: Positive feedback on usability, speed, and reliability.

Impact

HPC4All accelerates materials research, enabling SMEs, academia, and industry to:

• Cut costs by avoiding investments in hardware and specialized expertise.
• Optimize R&D processes through automation and scalability.
• Collaborate securely on confidential projects while protecting intellectual property.

Acknowledgments

This project was made possible by the funding from the ICSC Foundation through the I4S (ICSC for Startup) program, which supports technological innovation and knowledge transfer between research and industry.