Contact us
Ru
Contact us
Ru
For science and industry

We are building a platform for automated calculations of physical and chemical properties of materials.


Our solutions combine Python-based architecture, open-source modeling packages, and our own ML models.


We help companies and researchers develop and deploy new materials, as well as learn modern methods of computational materials science.

Industrial projects

The Atomica platform is effectively used for the rapid development and optimization of chemical compositions critical to industrial applications. Computer modeling significantly reduces costs while providing a deep understanding of system behavior at the atomic level.

Electrical conductivity of melts

Goal: to optimize the electrolyte composition to increase its electrical conductivity.
  • We performed numerical modeling of the system's behavior at the atomistic level using quantum mechanical calculations and machine learning.
  • We calculated electrical conductivity over a temperature range corresponding to actual production conditions.
  • We conducted an automated screening of alternative compositions and identified candidates with the potential to increase electrical conductivity by up to 35%.
  • We eliminated the human factor and potential errors associated with the preparation and analysis of physical samples.
Results
  • Among the proposed compositions, one was found to provide a 35% increase in electrical conductivity, allowing for higher current density and increased productivity without capital investment.
  • Reduction in experimental costs: numerical calculations reduced laboratory testing costs by 10 times.
  • Time savings: modeling with Atomica proved to be 6 times faster than physical testing.
  • The most promising compositions were recommended for further laboratory testing.
Atomica combines
Artificial intelligence
High-performance computing
Modeling tools
Learn more about Atomica
Industrial projects and R&D

We provide services in the development and deployment of new materials with improved properties for various industrial sectors.

  • Metallurgy
    Metal properties and design of materials with desired characteristics.
  • Petrochemical industry
    Surfactants, catalysis, development of materials with high corrosion resistance.
  • Electronics
    Additive technologies, development of materials with high electrical and thermal conductivity, batteries.
  • Pharmaceuticals
    Molecular crystals and organic compounds.
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Educational projects
We are involved in education and are creating courses that are essential for those planning or already working in digital materials science.
  • First run completed
    Machine learning in atomistic modeling
    In this course, we introduce you to modern methods in computational materials science. In practice sessions, you will learn how to independently study the properties of materials.
  • In development
    Introduction to machine learning
    We have seen what machine learning courses look like at universities and on online platforms. We believe they need to be done differently, and we are creating our own course that will be accessible to everyone.
  • In development
    High-performance computing in materials science
    In this course, we will introduce you to Atomica platform for computational materials science and show you how to solve real-world problems from science and industry.
  • Planned
    Quantum chemistry
    Quantum mechanics is the foundation of atomistic materials modeling. This is a foundational course that will help you understand the properties of materials from a quantum mechanical perspective.
  • Planned
    Thermodynamics of materials

    Thermodynamics is taught in schools and universities. However, we believe the practical application of the subject is often overlooked, especially when it comes to materials. Therefore, we are developing a course that will focus on practice.
Learn more
Learn more about Digital Materials
Contact us to discuss potential collaboration or to get answers to your questions.

info@digital-materials.ru

+7-993-908-35-20

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143001, Moscow Region, Odintsovo, Kutuzovskaya St., 4a, room 1
OGRN: 1247700424531
INN: 9724193709

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