Datum: 14.05.2024
Language: English
Speakers: Carles Bo, Moises Álvarez and Diego Garay

• 10-10:30 am: Taming Computational Chemistry Data: ioChem-BD and Beyond
  • What is the platform about?
  • Basic architecture, functions and capabilities
  • Overview of related tools and further features
• 10:30-10:40 am: Time for questions/comments
• 10:40-11:05 am: Uploading and visualizing data using the web GUI
• 11:05-11:30 pm: Operating the platform using Linux shell scripts
• 11:30-12:00 pm: Reusing published data via APIs and Python

Abstract

This talk will introduce the basics and illustrate the main features of ioChem-BD. This web platform has a modular architecture and a user-friendly interface designed to store input and results files generated in computational simulations. It converts raw data and from distinct sources into enriched and unique databases, which allow further advanced data analysis and data reuse. Since we launched the platform in 2015, it has evolved significantly and the code for some modules is distributed open-source. The central node hosted by RES (Spanish Supercomputing Network) and associated storage services are being used by academic researchers worldwide to publish the results from computational projects in open-data form. We will show some examples of how the data in ioChem-BD can be used to optimize resources and to accelerate the computational discovery of new chemical processes and materials design. Finally we will demonstrate how the platform works by using both the web GUI, our own Linux shell client, and the API interface with Python.