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State of the Art and Workshop Objectives

Data-driven methods have emerged as a novel paradigm to advance materials discovery over the past decade. Machine learning potentials (MLPs) enable the sampling of  trajectories with the same accuracy of high-level electronic structure methods but at a fraction of their cost. MLPs have been established as a means to rationalize puzzles previously unapproachable by atomistic simulations. Elsewhere, the chemical and physical properties of large chemical spaces are now screened in a high-throughput fashion by leveraging artificial intelligence methods, materials simulations, and automation protocols. The screening is not only viable for the case of known structures, but generative models can now autonomously generate previously-unseen, and tailored, molecules and crystals structures with a target property. Machine learning (ML) methods therefore serve as formidable surrogates to accelerate expensive computational screening, but also to guide experimental screening and extract knowledge from data gathered via high-throughput or from literature. Furthermore, the advances in the theoretical understanding of how machine learning algorithms work is demystifying and surpassing the vision of data-driven approaches as magic black-boxes.

This event built upon the state-of-the-art in the field of machine learning for materials in two ways. Firstly, it helped instruct the next generation of young researchers on the latest advancements in methods and applications of AI for material discovery through didactic lectures and hands-on tutorials. Secondly, the workshop promoted a discussion on the implications of the latest advancements in data-driven methods on the different sub-areas of Materials discovery, bringing together experts of different fields in the world of machine learning for materials and promoting cross-contamination of ideas and techniques. Continue reading YOUNG RESEARCHER’S WORKSHOP ON MACHINE LEARNING FOR MATERIALS 2022 09-13 May 2022, Trieste (IT) – Report

Final Report Scientific Meeting

Molecular Simulation 2022: past, present and future

Event website:

The meeting took place on 25th to 29th June 2022 in Erice (Italy), at the Villa San Giovanni complex, previously a clerical summer residence but now used for conferences and cultural manifestations.

This event brought together old and new friends to discuss state of the art methods and current challenges in molecular simulations, reflect on many years of development and applications, and reflect on the future of the field. The meeting enabled scientists from different generations to meet in an atmosphere that combined excellence and open discussions and paved the way for new scientific perspectives and collaborations. There were 29 speakers coming from all over the world, and over 125 participants in total (full capacity of Erice site that had some restrictions in place due to the Covid pandemic). The program was composed of 9 sessions each with 3 to 4 speakers, and there were several poster sessions. The meeting was also an occasion to celebrate Prof Mike Klein’s 80th birthday, the numerous important and remarkable contributions Mike has made to chemistry, biophysics, materials science, and, in particular, the field of computer simulation. Speakers highlighted in their talks recent advances in modelling and simulation in biophysics, biochemistry, material science, chemistry and physics.

Eight PhD students were awarded prizes among the 64 posters presented in the meeting. The prizes were contributed by the MDPI publisher, CECAM and the RSC.

We thank Psi-k for their generous support in making this a successful meeting.

Full program & Invited Speakers

Program and Timetable


Psi-k workshop on
“Atomic scale materials microscopy: theory meets experiment”
National Railway Museum, York (UK)
26-28 June 2017


Atomic scale materials characterization is now one of the major drivers of technological innovation in areas such as nanoelectronics, catalysis, medicine, clean energy generation and energy storage. This can in a large part be attributed to advances in electron and scanning probe microscopies, which are now able to provide atomically resolved structural, chemical and electronic characterization of a wide range of functional materials. However, the types of systems relevant to applications, which include surfaces, interfaces, nanocrystals and two-dimensional materials, are complex and interpreting experimental images and spectra is often extremely challenging. On the other hand, parallel advances in theoretical approaches means that theory can often offer invaluable guidance. These approaches include first principles methods for structure prediction, simulation of scanning probe and electron microscopy images, and prediction of various spectroscopic signatures (e.g. EELS and STS). Some of the most impressive examples of this kind of research in recent years have combined complementary theoretical and experimental approaches in a synergistic way to unravel the complex structure of materials. This type of integrated approach is increasingly being recognised as critical to advanced materials research and development by both industry and research funders.

It was in this context that the Psi-k workshop: “Atomic scale materials microscopy: theory meets experiment” was held between the 26th and 28th of June 2017 at the National Railway Museum in York (UK). The scientific focus was on the application and development of first principles methods that, in synergy with advanced microscopy techniques (e.g. TEM, EELS, STM, AFM), can help to unravel the structure and properties of materials at the atomic scale. Open to both experts and newcomers the aim was to provide a rounded overview of emerging methods and challenges in the field, and provide an opportunity for in-depth discussion and exchange of ideas. Continue reading SCIENTIFIC REPORT ON THE PSI-K WORKSHOP: “ATOMIC SCALE MATERIALS MICROSCOPY: THEORY MEETS EXPERIMENT”

Richard Martin’s ‘Electronic Structure’


The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.

Highly recommended!