scientific big data
Scientific research and consulting for materials informatics
Materials informatics is a union of the materials and computer sciences, focused on the data processing and analytics for the new materials. This includes the advanced software development, database-driven simulations, and automated screening of the scientific data.
Tilde Materials Informatics ® is a brand name for the materials informatics services offered by a consultant and independent researcher Dr. Evgeny Blokhin. Under the name of Tilde Materials Informatics ® the following services are provided:
- computational research for perspective materials,
- high-throughput database-driven simulations (e.g. ab initio),
- full-stack software development for the scientific data repositories.
Managing the big amounts of scientific data, sharing them online, automation of computational research — all these topics are the applications of materials informatics. Would you like to learn more? Then please get into contact.
X-ray diffraction online data management
This is the collaboration with the X-ray crystallography laboratory of BASF SE (Ludwigshafen am Rhein, Germany). The X-ray diffraction is a powerful non-destructive experimental technique widely used for the characterization of new materials. Here the focus is put on the data organizing, smart graphical user interfaces, and high-throughput cloud simulations. The capacity at the experimental beamlines will be increased through automation of experiments for fast characterisation methods by using the automated data analysis. The final goal is to improve the typical processes in an industrial X-ray diffraction research laboratory. See also more details in the STREAMLINE Horizon 2020 funded project description.
Materials platform for data science
Materials platform for data science (MPDS) is an online version of the well-known commercial PAULING FILE materials database from Switzerland, curated since 1993 (backs up Springer Materials™, ICDD PDF-4™, ASM Alloy Phase Diagrams™, MedeA Materials Design™, Pearson's Crystal Data, AtomWork Advanced, etc.). More than two millions of data entries (phase diagrams, crystalline structures, and physical property values) are available for the download by subscription. The whole dataset is also available in machine-readable developer-friendly format via the REST API. The source of the data is about 500'000 peer-reviewed publications in materials science, processed by an international team of the expert editors. The results are presented online under the quick search interface. The basic access tier is always free.
Perspective materials: simulated database
In this project various materials related to up-to-date commercial applications are considered at the ab initio level. The state-of-the-art theoretical approximations are adopted. To reduce computational costs, only the ideal systems without the defects are modeled. All the results, including raw and intermediate data, and all the detailed software workflows, will be published as the open-access online interactive encyclopedia for educational purposes, allowing reproduction and enhancement. As of now, the demonstration database contains: (a) selected data prepared by Evgeny Blokhin, (b) open-access data prepared by Zhongnan Xu, Jan Rossmeisl, and John Kitchin, and (c) tutorial datasets for simulation packages Quantum ESPRESSO and CRYSTAL. It is also a bibliographic manager. The two following projects are also relevant.
Server-free scientific web-applications for the browser
With the ubiquitous penetration of Internet, browsers became powerful and comfortable web-application platform. However the server is normally required, implying such drawbacks as software complexity, traffic overhead, and privacy issues. These drawbacks are avoided in the presented web-applications. They visualize crystalline structures in common formats (see also other solutions), provide unified access to the materials APIs, and identify the space groups. The only browser and no plugins are required. The web-applications are open-source and ready to be used as the parts of more complex software.
Artificial intelligence techniques for materials data mining
In a narrow sense, a special-purpose artificial intelligence is the number of computer science techniques, copying the certain cognitive aspects of the human brain. Among them the deep learning and logic reasoning are of the special interest. They were already applied in materials design and chemoinformatics. The present study aims to review the existing experience and recognize the most promising use cases. Using these two artificial intelligence techniques, this study will offer the open-source solutions for some practical materials science problems, concerned with the big amount of data. As an introduction for the curious reader, the logic reasoning tutorial is available.
NoMaD: Novel Materials Discovery Repository
This project was the collaboration of Fritz Haber Institute of the Max Planck Society and Humboldt University of Berlin (Germany) with the aim to create an international ab initio materials science data repository called NoMaD. The database structure was designed, and the repository program core was implemented. In 2014 the first version of NoMaD was launched. In 2015 NoMaD project was successfully funded by European Union's infrastructure call for Centers of Excellence (CoE) in computational sciences.
Defect thermodynamics of mixed conductors
Water adsorption on perovskite surfaces
The Quantum Chemistry Chair of St. Petersburg State University (Russia) had worked on several international grants by NATO, DFG, INTAS, and CRDF in fundamental research. One of the projects was to combine classical force-field and ab initio modeling techniques to describe water adsorption on the surfaces of SrXO3 perovskites (X = Ti, Zr, Hf), owing to its high technological importance. During this project, the number of utility software tools for data processing were created. For details please refer to Evarestov, Bandura, Blokhin, J. Phys. Conf. Ser. (2007) and Evarestov, Bandura, Blokhin, Surf. Sci. (2008).
Visualizes crystalline structures in CIF, OPTIMADE, and POSCAR formats directly in browser, allowing to embed them interactively in the webpages. Source code.
Able to contain billions of the ab initio calculations, being archived for various purposes. Can be also a bibliographic manager.
The materials science data repository engine and browser-based graphical user interface are open-sourced.
Contracted research and consulting
We explore the screening strategies for the new materials design using the artificial intelligence techniques, such as deep learning and semantic technologies. Let the advanced data analytics serve for the new materials!
You manage big amounts of scientific data or want to share your data online? Or you process your data heavily e.g. with Python? It is the time to invest in your own virtual laboratory now.
Full-stack software development for high-throughput database-driven ab initio modeling — it is actual, if you need to automatize and accelerate any parts of your computational research. Now let's increase the efficiency of your R&D processes.