Approaching the era of big data-driven materials science, one crucial step to collecting, describing, and sharing experimental data is the adoption of electronic laboratory notebooks (ELN). At present, most synthesis data are not structured comprehensively , but FAIRmat is offering a solution by developing and operating the open-source software NOMAD.
In this tutorial, we demonstrate the usage of NOMAD as an ELN which enables the users to generate data following the FAIR principles. We will show how we adopted NOMAD to capture data from synthesis and experiment and make use of an automated data workflow.
Here, we will showcase how to accelerate your classical Machine Learning and Deep Learning workloads on Intel architecture. We will present the Intel optimizations of commonly used data science libraries, classical Machine Learning libraries and of course, the optimizations of Deep Learning libraries. We will also discuss various topics regarding hyperparameter optimization, AI on HPC system, inference optimization with OpenVINO library and compression techniques using Intel Neural Compressor.
Ian Bird, Technical Coordinator in ESCAPE and Project Lead of the Worldwide LHC Computing Grid (2008 - 2020): Exascale-era data challenges in Physics & Astronomy
The FAIRmat (https://www.fairmat-nfdi.eu/fairmat/) and MOSDEF (https://mosdef.org/) consortia have come together to organize a CECAM flagship workshop to address data management challenges in soft matter simulations.
The goal of the virtual pre-meeting is to identify the overarching challenges in this budding discipline, and to effectively prepare for discussing the standardization of simulation data and workflows at the in-person workshop. Representatives from leading data management projects for soft matter simulations will provide overviews of their current capabilities as well as outlooks for the coming year.
The Materials Data Standards workshops, organized by the Beijing Advanced Innovation Center
for Materials Genome Engineering, aim to promote the exchange of opinions on materials
data and materials data standards from the multi-stakeholders and to enable people around
the world to explore the most recent progress on materials data standards, serving as an
important international benchmark for research, quality, safety, and trust on materials data.
The 2nd workshop towards materials data standards will focus on the use cases, facilitation and Infrastructure of materials data after FAIR Principles.
Access the program and Zoom information here.
The FAIRmat team has recently extended the NOMAD infrastructure to support trajectories and workflows, including classical molecular dynamics simulations. This interactive tutorial will walk users through the new features, demonstrating how to upload data, assess the system composition and equilibration, explore the trajectory metadata, and extract archive entries to perform detailed analyses.
We invite you to an informative webinar on FAIRmat with Claudia Draxl and Christoph Koch from Humboldt-Universität zu Berlin.
This IKZ Berlin and FAIRmat joint winter school invites internationally renowned lecturers to introduce machine learning in materials science and crystal growth for any scientist new to the field. There will be four main sessions:
1. Introduction to ML/AI
2. Data Mining & ML assisted experimenting
3. ML with small data
4. New potentials enabled by ML
The lectures are accompanied by a hands-on tutorial based on the NOMAD AI toolkit.
Susanna-Assunta Sansone, Academic Lead of Research Practice; Professor of Data Readiness, Dep of Engineering Science; Associate Director, Oxford e-Research Centre: FAIR data: no longer optional, but it takes a village!
John R. Helliwell, Emeritus Professor of Chemistry (University of Manchester), Chairman of IUCr and IUCr and Representative to CODATA: Applying the FAIR Principles to Crystallography Data Publication – a use case for DAPHNE4NFDI?
In this online introductory event hosted by NFDI-MatWerk, six subject matter experts will present six different ELNs using illustrative examples. Here, the basic functionalities of ELNs are illustrated using graph and image data from the MatWerk area.
You can exchange experiences with the experts on the following ELNs: eLabFTW, openBIS, PASTA, Labfolder, Chemotion, NOMAD OASIS.
Read more and register here.
The MPCDF "Advanced HPC workshop" (for MPG and NOMAD, in collaboration with Nvidia and Intel) has been scheduled for Nov 22-24, 2022. There will be 1.5 days of tutorials and 1.5 days of "code camp".
Thomas Schäfer of the Max-Planck Institute for Solid State Research will speak about Multi-method, multi-messenger approaches to models of strong correlations in a special FAIRmat seminar in Berlin-Adlershof.
We present a hands-on tutorial on how FAIRmat supports the data lifecycle from planning and running an experiment to collecting and annotating data according to international community standards for searchability, and reuse.
For this purpose, we bring a very simple experiment of a temperature dependent I-V measurement in as an example and let every participant follow us and connect to our central data management services, to view, explore and work with the datasets collected on-the-fly. Participants who want to take part in the interactive session only need a web browser and a free account on our central NOMAD server: https://nomad-lab.eu/prod/v1/.
Bringing eigensolvers and electronic-structure codes to exascale architectures requires further, considerable community efforts in the coming years. To facilitate and coordinate these efforts, this workshop aims at bringing together the key players from different fields.
The MPCDF course "Python for HPC" teaches strategies to write well-performing Python code suitable for HPC environments. The online lectures focus on performance-related topics such as NumPy, Cython, Numba, compiled C- and Fortran extensions, profiling of Python and compiled code, parallelism using multiprocessing, mpi4py, dask and ray, and efficient IO with HDF5. In addition, topics related to software-engineering are covered such as packaging, publishing, testing, and the semi-automated generation of documentation. Finally, basic visualization workflows using matplotlib and related topics are discussed. The lectures will take place in the morning from 9:00 to 13:00, and the exercises will be discussed in the later afternoon starting from 16:00.
This meeting is an opportunity for users and interested members of the public to get to know FAIRmat and share their questions and ideas with us. You will hear from representatives in all Areas of FAIRmat as well as some of our current users and at the end of the session there will be an open Q&A.
This course gives basic to intermediate level knowledge on HIP programming. It starts with a basic introduction to writing GPU applications using HIP. Then, building on this, more advanced topics are introduced. These enable one to write efficient HIP applications, including asynchronous execution with streams, utilizing performance tools and how to write efficient kernels. Finally multi-GPU programming and application designed will be discussed.
We kindly invite you to an in-person Colloquium of the NOMAD Center of Excellence by Weitao Yang (Duke University) on November 10, 2022, at 4:15 pm CET at the 0'119 lecture hall of the Erwin Schrödinger Zentrum (ESZ) in Berlin Adlershof. The title of the event is as follows: "Density Functional Theory: Correcting Systematic Errors and Predicting Photoemission and Photoexcitation Spectroscopy from Ground State Calculations"
Nancy Washton, Catalysis Science Group Lead, Physical Sciences Division, Pacific Northwest National Laboratory: Strategy for and psychosocial aspects of realizing FAIR data processes
This workshop, an event of the Berlin Science Week, assembles leading researchers from science and humanities and experts for the conceptual and legal framework of open science in an international context.
The 3rd virtual Research Data Day at the Rhein-Main Univerisities is dedicated to virtual infrastructures which support research data management.
This will include the workshop "FAIRes Forschungsdaten Management mit NOMAD" (FAIR research data management with NOMAD) by Markus Scheidgen, FAIRmat's infrastructure coordinator.
The CHARISMA Raman School 2022 aims to attract Raman scholars and manufacturers from all over the world to get together and exchange information and ideas about the current state of Raman-related research.
The objectives of this course are to understand the fundamental concepts supporting message-passing and shared memory programming models. The course covers the two widely used programming models: MPI for the distributed-memory environments, and OpenMP for the shared-memory architectures. The course also presents the main tools developed at BSC to get information and analyze the execution of parallel applications, Paraver and Extrae.
Topics: We can help on optimizing applications using a variety of programming models. We also have mentors from many disciplines, including computer scientists and domain scientists. We will make sure we have the right mentors for you in case your application is selected. Note that this is not a GPU-only hackathon.
In this workshop, experts will interact to confront ideas and solutions for performing flexible, interactive, efficient, and insightful analyses of materials databases.
The NOMAD Encyclopedia is a web-based public infrastructure that provides this materials-oriented view on the NOMAD Repository & Archive. In this tutorial we will discuss how to navigate the materials space using the Encyclopedia GUI as well as the more advanced tasks which are possible using the Encyclopedia API.
The workshop will gather contributions from leading scientists, technologies, and SW engineers from the fields of academia, HPC centres, HW-vendors, and industry. The workshop covers a broad range of current topics, taking materials and molecular science codes as reference HPC applications and possible co-design vehicles.
With this event, NFDI4Cat attempts to bring together scientists, researchers and practitioners working to make the move from current research (local vocabularies, unstructured data, different data formats....) to sustainable FAIR research data management and digitalisation. During this event, NFDI4Cat will showcase the latest research and development in research data management for all steps of catalysis research and facilitate further exchange and collaboration on digital catalysis.
The aim of the workshop series is to lay the foundation for a cooperation of users and vendors to work together on making ellipsometry data FAIR, i.e. Findable, Accessible, Interoperable, and Re-purposable.
The 13th NOBUGS Conference will be held at Paul Scherrer Institute, Villigen, Switzerland at September 19-22, 2022. The goal of the NOBUGS (New Opportunities for Better User Group Software) Conference Series is to foster collaboration and exchange between scientists and IT professionals working on software for X-ray, neutron and muon sources from around the world.
This is the first meeting of an initiaitve to organize a series on workshops to reach a consensus on how to annotate the quality of stored data.
Chris Wolverton, Northwestern University: The Phase Diagram of All Inorganic Materials
The 12th edition of the Programming and Tuning Massively Parallel Systems + Artificial Intelligence summer school (PUMPS+AI) is aimed at enriching the skills of researchers, graduate students and teachers with cutting-edge technique and hands-on experience in developing applications for many-core processors with massively parallel computing resources like GPU accelerators.
This flagship workshop and associated hands-on tutorial school will focus on recent important developments, addressing exascale computing and artificial intelligence (AI) methods with a specific focus on urgent topics for materials science.
The workshop hence aims at updating the audience about new and upcoming possibilities. For this, we will have lectures from top HPC centers from Europe, USA and Japan. In particular, we will address how exascale computing can help materials modeling in terms of higher accuracy and precision, and more controlled scale bridging. We will also discuss advancements of AI methods and exascale workflows.
Welcome to the second International FAIR-DI Conference on a FAIR Data Infrastructure for Materials Genomics (2022) in Shanghai!
- Developing electronic-structure codes and libraries (mainly WP2 and WP8, but also WP1 and WP3)
- One-day tutorial (Performance analysis tools for applications in high-performance computing) with participation of local researchers
The central goal of the workshop is to discuss the state of the art and challenges of using quantum chemistry methods in materials science, to share the recent progresses in quantum chemistry, and to deepen the coalescence of two communities: molecular quantum-chemistry and solid state physics.
In addition, this workshop will focus on the computer implementation of massive parallel algorithms to perform quantum chemical calculations on modern supercomputers. This workshop will bring together some of the world's leading experts in the development of massively parallel algorithms for quantum chemistry calculations to foster cooperation and catalyze scientific software innovation.
The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperable by developing a specification for a common REST API.
With the support of CECAM, the OPTIMADE consortium holds annual workshops to discuss and develop the specification and related ideas. The latest 2022 workshop will be held in the CECAM HQ at the EPFL in Lausanne, Switzerland, between May 30 and June 3, 2022.
The ABINIT developer workshops form a series of events crucial for the community of ABINIT developers (see http://www.abinit.org), organized every two years. A unique occasion for most developers to acquire or maintain a global view of the project and stay up to date with the latest capabilities, planned developments, and overall strategy. The 2022 event specifically focuses on in-person small group discussions, thematic discussions, informal discussions, hackathons, etc. that strongly missed during the COVID pandemics.
11 May, 15:00 CEST Overview Talk by Claudia Draxl
11 May, 15:45-18:00 CEST & 12 May 10:00-12:00 and 16:00-18:00 CEST Hands-on Tutorial by Markus Scheidgen
James A. Warren, Director of the NIST Materials Genome Program: The Next Decade of the US Materials Genome Initiative
The BiGmax Workshop 2022 on Big-Data-Driven Materials Science will be held at the University Conference Centre in Bochum from April 11 - 13, 2022.
The workshop is aimed at presenting results and new insights into data-driven materials science. Those can be based on approaches in statistical and machine learning, compressed sensing and other recent technologies from mathematics, computer science, statistics and information technology.
Prof. Dr. Hans-Joachim Bungartz from the Technical University of Munich will give a talk at the FAIRmat colloquium about "Providing Infrastructure for the Infrastructure".
06 April, 15:00 CEST Overview Talk by Sergei V. Kalinin
06 April, 15:45-18:00 CEST & 07 April 10:00-12:00 and 16:00-18:00 CEST Hands-on Tutorial by Luca Ghiringhelli and Luigi Sbailò
Registration and more details are available under https://events.hifis.net/event/323/
09 March, 15:00 CET: Overview Talk by John Henry Scott (NIST)
09 March, 15:45-18:00 CET & 10 March 10:00-12:00 and 16:00-18:00 CET: Hands-on Tutorial by Sandor Brockhauser
09 Feb, 15:00 CET: Overview Talk by Matthias Scheffler
09 Feb, 15:45-18:00 CET & 10 Feb 10:00-12:00 CET and 16:00-18:00 CET: Hands-on Tutorial by Markus Scheidgen
Christoph T. Koch will talk about Ingredients for Effective Computer-augmented Experimental Materials Science.
Combined Workshop and Hackathon
Heinz Junkes will give a talk about FAIRmat at the 18th International Conference on Accelerator and Large Experimental Physics Control Systems (ICALEPCS 2021)
We are excited to have leading FAIR data specialist Barend Mons as our first speaker! He will talk about "How to materialise FAIR". Video: https://youtu.be/N4CBAqKQmQs
Lise-Meitner-Lecture with Claudia Draxl
Talk at the 2021 MRS Spring Meeting | video
Talk at the 2021 MRS Spring Meeting
Registration is now open until February 28, 2021.
Claudia Draxl will open the 4th installment of the CECAM Mixed-Gen series on the topic of DataDrivenScience with a seminar titled "From data to knowledge".
Matthias Scheffler introduced FAIRmat at the DPG-Frühjahrstagung. Video: https://youtu.be/aVLyfyqXT00
Invited talk at the APS March Meeting 2021
Invited talk at the APS March Meeting 2021
Invited talk at the 3rd EMMC International Workshop I video
Invited talk at the 3rd EMMC International Workshop
Symposium F.MT07: Data Science and Automation to Accelerate Materials Development and Discovery with a talk by Claudia Draxl about FAIR Data Infrastructures Towards New Horizons for Materials Research
Panel discussion with Claudia Draxl, Matthias Scheffler, and Peter Frensch (Vice President for Research, HU Berlin).
Plenary Talk about FAIR Data Infrastructure and Artificial Intelligence in Materials Science by Matthias Scheffler.
With a Keynote by Claudia Draxl about FAIRmat and a talk by Ralph Ernstorfer about FAIR publishing: requirements for open research data and workflows in experimental physics.
Learn how to use the NOMAD tools by participating in the NOMAD virtual tutorial series!
Online CECAM workshop at the interface between machine learning and multiscale computer simulations, organized by FAIRmat member and FAIR-DI member representative Tristan Bereau.
This conference was organized by the association FAIR-DI e.V. and focused on the topic of a FAIR data infrastructure for materials science.