In October 2022 we are celebrating our first anniversary! As we look back on everything we have accomplished in our first year, we want to thank all of the researchers, developers and other colleagues who have joined our team so far!

• To see what we have been up to so far, check out our news page.
• To see what we have coming up, see our events page.
• If you are interested in joining us you can subscribe or apply for one of our open positions.

On Friday Septmber 9, Christopher M Wolverton of Northwestern University gave the talk The Phase Diagram of All Inorganic Materials at the NFDI Physical Sciences Joint Colloquium in Berlin.
The colloquium is now available to watch on our YouTube channel.

You can also read a review of the event on the MatWerk website. 

Abstract
One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We demonstrate the utility of applying network theory to materials science in two applications: First, we unravel the complete “phase stability network of all inorganic materials” as a densely-connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie-lines (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Using the connectivity of nodes in this phase stability network, we derive a rational, data-driven metric for material reactivity, the “nobility index”, and quantitatively identify the noblest materials in nature. Second, we apply network theory to the problem of synthesizability of inorganic materials, a grand challenge for accelerating their discovery using computations. We use machine-learning of our network to predict the likelihood that hypothetical, computer generated materials will be amenable to successful experimental synthesis.

The paper Similarity of materials and data‑quality assessment by fingerprinting by Martin Kuban, Šimon Gabaj, Wahib Aggoune, Cecilia Vona, Santiago Rigamonti and Claudia Draxl appeared in the October 2022 MRS Bulletin.

Abstract
Identifying similar materials (i.e., those sharing a certain property or feature) requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined with a similarity metric, can be used for establishing quantitative relationships between materials data, thereby serving multiple purposes. This concerns, for instance, the identification of materials exhibiting electronic properties similar to a chosen one. The same approach can be used for assessing uncertainty in data that potentially come from different sources. Selected examples show how to quantify differences between measured optical spectra or the impact of methodology and computational parameters on calculated properties, like the density of states or excitonic spectra. Moreover, combining the same fingerprint with a clustering approach allows us to explore materials spaces in view of finding (un)expected trends or patterns. In all cases, we provide physical reasoning behind the findings of the automatized assessment of data.

The latest edition of the Adlershof Journal included an article interviewing our spokesperson Claudia Draxl about the work of FAIRmat. 

You can read the article online for free or find a paper copy in one of the Adlershof Technology Center buildings. 

On Friday Septmber 9 at 11:00 CEST, Christopher M Wolverton of Northwestern University will give the talk The Phase Diagram of All Inorganic Materials at the NFDI Physical Sciences Joint Colloquium in Berlin and online.

For full information and the registration link see the event page. 

Abstract

One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. Here we consider a complementary approach, a top-down study of the organizational structure of networks of materials, based on the interaction between materials themselves. We demonstrate the utility of applying network theory to materials science in two applications: First, we unravel the complete “phase stability network of all inorganic materials” as a densely-connected complex network of 21,000 thermodynamically stable compounds (nodes) interlinked by 41 million tie-lines (edges) defining their two-phase equilibria, as computed by high-throughput density functional theory. Using the connectivity of nodes in this phase stability network, we derive a rational, data-driven metric for material reactivity, the “nobility index”, and quantitatively identify the noblest materials in nature. Second, we apply network theory to the problem of synthesizability of inorganic materials, a grand challenge for accelerating their discovery using computations. We use machine-learning of our network to predict the likelihood that hypothetical, computer generated materials will be amenable to successful experimental synthesis.

The FAIRmat hands-on tutorial series will resume on October 5-6, 2022 with Tutorial 5: NOMAD Encyclopedia. 

The tutorial will take place on Zoom. For a full description and registration see the tutorial page. 

FAIRmat is delighted to welcome Dr. Walid Hetaba as the leader of Task B3: Core-level Spectroscopy. 

Dr. Hetaba is the leader of the Electron Microscopy group in the department Heterogeneous Reactions at the Max Planck Institute for Chemical Energy Conversion (MPI CEC). 

We are delighted to welcome Prof. Dr. Heiko Weber as the new leader of FAIRmat Area B: Experiment!

Prof. Dr. Weber is head of the Chair of Applied Physics at the Friedrich-Alexander-University and leader of FAIRmat Task D5: Configurable Experiment Control Systems. 

Videos of talks from this year's FAIR-DI Conference on a FAIR Data Infrastructure for Materials Genomics are available on the conference's KouShare page under "videos". You can also find the links for specific talks on our conference program page. 

** The position is no longer available**

We are looking for a Data Steward for FAIRmat Task E2: Heterogeneous Catalysis. This role involves:

Developing web-based applications for data acquisition, storage and visualization of data in Heterogeneous Catalysis
Working at the interface between catalysis research and information technology
Mediating communication between the project partners in Task E2 and establish connections with other use cases, such as battery materials, metal organic frameworks, and optoelectronics, as wekk as with other NFDI initiatives.

Interested? You can view the full advert and apply now on our careers page.