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  • Katherine Hollingsworth

2020 Materials Design User Group Meeting: Accuracy and Applications, Learning and Sharing

The 2020 Materials Design User Group Meeting (UGM) highlighted exciting new innovations and insights that can be obtained using computational materials science. Techniques and applications explored in the plenary talks ranged from the use of interatomic potentials for inorganic materials, to post-density functional theory chemical accuracy, to solid acid catalysis, nuclear waste processing, and pharmaceutical development. The meeting was both different, in that it was online, and delightfully in harmony with the standards and atmosphere of previous UGM meetings. Although the global pandemic prevented a physical meeting this year, the scientific presentations, training sessions, and the panel discussion were fascinating, well attended, and very well received. As the meeting was virtual, we elected to schedule plenary talks throughout the month of October with each talk followed by virtual interactive training sessions and electronic discussion. The thought here was that blocking out one and a half days for an online meeting would be impractical for geographically distributed attendees and we felt that having major talks and training each week through the month would work out well. Furthermore, holding the plenary sessions at times suitable for several time zones helped improved the practicality of a virtual meeting. This format worked out beautifully. We are very grateful to Georg Kresse, Sir Richard Catlow, Rutger van Santen, Lindsay Roy, and Kevin Gagnon for their presentations. Lindsay Roy, of the Savannah River National Laboratory gave the first talk of the plenary lecture series focusing on the applications of atomistic simulation at the Laboratory and the complementarity that it provides to experimental studies and the synergy that is obtained in combining atomistic simulation and meso-scale simulation methods such as computational fluid dynamics in analyzing precipitation processes. Rutger van Santen described the use of microkinetic modeling to understand the real world activity of solid acid catalysts in alkylation. Sir Richard focused on the successes and ongoing utility of interatomic potentials (or forcefields), and Georg Kresse elegantly explained the efficient and accurate post-DFT methods embodied in the latest version of the VASP code, VASP6. Kevin Gagnon, of Vertex Pharmaceuticals, illustrated the complexity of practical drug development and production, involving a range of physico-chemical and even mechanical materials properties where modeling and simulations in conjunction with experimental methods such as crystallography and NMR are used to ensure the safety of drugs. Each of the talks were accompanied by stimulating questions, many of which were answered interactively in the webinar session, and many more addressed subsequently in email and follow on calls. It was a great pleasure to see the many interactions between our customers, the speakers, and the Materials Design team. To view the recorded talks, download slides, or share with colleagues, access the sessions here: MedeA customers may also watch recordings and obtain presentation slides (where these are available) by logging in to their Materials Design account here: And UGM attendees can also receive presentation slides by contacting anyone at Materials Design by email. Training workshops followed each of the major webinars with the expert knowledge of the Materials Design support team: David Reith, René Windiks, Taylor Juran, Siwen Wang, and Ray Shan with help from Marianna Yiannourakou and Walter Wolf. Training materials are available online for all customers, at We held an interactive panel discussion focused on machine learning potentials with contributions from Clint Geller, Volker Eyert, Gus Hart, Bill Curtin, and Clive Freeman with the discussion chaired by Erich Wimmer. This session also produced a range of interesting questions and discussion points and is recorded here: Machine learning potentials provide high fidelity in the reproduction of first-principles energy surfaces with functional forms and coefficients that are derived from mathematical principles. The accuracy and efficiency that such descriptions represent will have important implications for materials simulations and extending the application of such methods to greater length and timescales. Nevertheless, classical forcefields based on intuitive physical and chemical concepts will continue to be of great usefulness. In addition to the webinars, training, and panel discussion, the meeting included an online poster session organized by Volker Eyert. Thank you for submitting posters, and for your insightful questions during the webinars and panels. Thank you to training workshop participants and the panel discussion attendees. Your participation in the Materials Design community drives future innovation. We hope that the meeting was useful to you, and we welcome any and all feedback. This was the first time that Materials Design has organized a virtual or online meeting and we learned a great deal! Thank you to all the Materials Design people who made this meeting possible: Laetitia Cheguillaume, Jessica Coll, Jason Aubry, Benoit Leblanc, Xavier Rozanska, Reynald Takchi, Erich Wimmer, Marianna Yiannourakou, Walter Wolf, David Reith, Volker Eyert, Alexander Mavromaras, Mikael Christensen, René Windiks, Brian Dron, Siwen Wang, Naida Lacevic, Anna McNair, Stephen Mumby, David Rigby, Benoit Minisini, Ray Shan, Jörg-Rüdiger Hill, Boris Belin, Laura Foster, Taylor Juran, and Clint Geller. The online meeting resources were ably organized and managed by Ken Roberts, and Katherine Hollingsworth organized the webinars and the behind the scenes logistics for speakers and everyone to make the virtual sessions work. Thank you for making an unusual UGM possible. We are looking forward to the 2021 meeting. Presently (November 2020) it seems that the pandemic might still have a lingering inhibitory effect on travel next year - and so we are considering all options (including the possibility of a hybrid virtual/physical meeting). We will keep you updated as plans advance. Everyone at Materials Design feels privileged to be able to work in a community of colleagues sharing a common interest in the development of the computational materials science field. We are dedicated to providing the best in software, support, contract work, and information. The scientific themes of this year's meeting resonate with the needs of the wider research community: improving accuracy, improving insights, scaling to larger length and timescales, understanding kinetically controlled processes and precipitations, and optimizing real world processes. And of course, these research needs reflect society's needs for improved efficiency, economy, energy, and environmental responsibility. The 2020 UGM reinforced the certainty that computational methods have an important role to play in the creation of much needed improvements. Please do not hesitate to reach out to discuss materials simulation questions or to provide suggestions or recommendations. Thank you to everyone who attended the 2020 virtual UGM. We hope that your research is proceeding well and we look forward to hearing from you.



Live Webinar: Molecular Simulation of Fluids: The SAFT Coarse Graining Technique
Presenter: Prof. Erich Muller, Imperial College London Tuesday December 1st: 10:00 am PDT / 12:00 am EDT USA 7:00 pm Europe CET 11:30 pm India (IST) *Registrations will also include a link to the recording after the live session ends.

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