2025 01 23 - Getting Started with Mat3ra

This online webinar will explain the capabilities of Mat3ra.com and getting started with materials science research. Through interactive sessions, hands-on demonstrations, and Q&A, attendees will gain insights into computational materials modeling, data management, and automation workflows within the Mat3ra platform.

Details

Presenters

Dr. Timur Bazhirov, Founder and CEO of Mat3ra.com

Bio: Timur obtained a Ph.D. in physics from UC Berkeley. There, he worked with Marvin Cohen and Steven Louie on first-principles studies of materials, publishing over a dozen peer-reviewed articles and one day realizing first-hand that we do research in materials and chemistry needs to be modernized. In 2015, he founded Exabyte Inc./Mat3ra.com, which currently has over 15,000 users from academia and industry, with dozens of enterprise customers in the electronics, energy, and manufacturing sectors, including Merck KGaA Darmstadt Germany, Air Force Research Laboratory (USA), and Tokyo University of Science.

Target audience

Scientists and Engineers working in condensed matter physics, materials science, chemistry, and related fields specializing in Density Functional Theory (DFT), Molecular Dynamics (MD), and related approaches.

Pre-requisites: some knowledge of basic physics concepts in materials science, such as crystal structures and physical properties of materials.

Recommended prerequisites: familiarity with Linux/UNIX command line,  basic knowledge of DFT, familiarity with simulation codes such as Quantum ESPRESSO, VASP, or similar.

The workshop is intended to be interactive with involved hands-on sessions, and a target audience size of 15-25.

Agenda

To be added below:

1. Welcome and Workshop Overview 7:00 AM – 7:05 AM
   • Presenter: Workshop Facilitator/Mat3ra Representative
   • ‍Description: Introduction to the workshop goals, agenda, and overview of Mat3ra’s HPC capabilities
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2. Introduction to Mat3ra HPC Platform 7:05 AM – 7:20 AM
   • Topics Covered:
     • Overview of Mat3ra.com and its cloud-based HPC infrastructure.
     • Explanation of key computational resources and parallelization capabilities.
     • Overview of available simulation tools for materials science applications.
   • Objectives: Provide foundational knowledge of Mat3ra’s HPC environment and its relevance to computational research in materials science
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3. ‍ Setting Up and Optimizing Workflows in Mat3ra 7:20 AM – 7:50 AM
   • Format: Live Demonstration and Hands-On Session
   • Topics Covered:
     • Step-by-step guide to setting up computational workflows on Mat3ra.
     • Resource allocation strategies: CPU vs. GPU usage, parallel processing, and optimization tips.
     • Integrating multi-step workflows for materials simulations, including electronic structure calculations and molecular dynamics.
     • benchmarking per https://github.com/Exabyte-io/exabyte-benchmarks-suite and https://ui.adsabs.harvard.edu/abs/2018arXiv181205257M/abstract
   • Objectives: Equip participants with the skills to set up and optimize their own HPC workflows on the platform.
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4. Closing Remarks and Next Steps 7:50 PM – 7:55 PM
   • Description: Recap of key takeaways, additional resources for use on Mat3ra, and information on follow-up support
   • Objectives: Encourage continued use and exploration of Mat3ra’s capabilities with guidance on accessing further assistance and resources.

Total duration: 4-6 hours.

References

As below:

1. Timur Bazhirov, Mohammad Mohammadi, Sergey Barabash, Kevin Zhang, “Large-scale high-throughput computer-aided discovery of advanced materials using cloud computing”, Proceedings of the American Physical Society meeting 2017, http://meetings.aps.org/link/BAPS.2017.MAR.C1.7 
2. Timur Bazhirov, “Data-centric online ecosystem for digital materials science”, manuscript, 2019, arxiv.org preprint: https://arxiv.org/abs/1902.10838 
3. Protik Das, Mohammad Mohammadi, and Timur Bazhirov, “Accessible computational materials design with high fidelity and high throughput”, manuscript, 2018, arxiv.org preprint: https://arxiv.org/abs/1807.05623 
4. Protik Das and Timur Bazhirov, “Electronic properties of binary compounds with high fidelity and high throughput”, Journal of Physics: Conference Series, volume 1290, pages 012011, 2019 
5. Timur Bazhirov and E. X. Abot, “Fast and accessible first-principles calculations of vibrational properties of materials”, manuscript, 2018, arxiv.org preprint: https://arxiv.org/abs/1808.10011 

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