About the platform
Atomica is a cloud-based digital platform for materials research at the atomic and molecular scales.
It brings together structure preparation, simulation setup, results processing, and automated computational workflows in a single environment.
Discuss your project It brings together structure preparation, simulation setup, results processing, and automated computational workflows in a single environment.
About the platform
Atomica is a cloud-based digital platform for materials research at the atomic and molecular scales.
It brings together structure preparation, simulation setup, results processing, and automated computational workflows in a single environment.
Discuss your project It brings together structure preparation, simulation setup, results processing, and automated computational workflows in a single environment.
Platform capabilities
Automated workflows for material property calculations and materials research
Thermodynamic properties
Heat capacity, thermal expansion, phase diagrams
Transport properties
Thermal conductivity, viscosity, diffusion, ionic conductivity
Mechanical properties
Elasticity, strength, plasticity
Materials discovery
Crystal structure prediction
Technology
The platform combines computational materials science methods and automates simulation workflows.
Quantum mechanics
Accurate description of electronic structure and interatomic interactions
Molecular dynamics
Simulation of material behavior and calculation of properties at finite temperatures
Machine learning
Machine-learned interatomic potentials and ML methods for material property calculations
Computing infrastructure
Customer-provided or our own computing resources for running simulations
Use cases
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.
Learn more about Digital Materials
Contact us about collaboration opportunities or joining our team.
info@digital-materials.ru
+7-993-908-35-20
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Learn more about Digital Materials
Contact us to discuss potential collaboration or to get answers to your questions.
Digital Materials
143001, Moscow Region, Odintsovo, Kutuzovskaya St., 4a, room 1
OGRN: 1247700424531
INN: 9724193709
Privacy policy
OGRN: 1247700424531
INN: 9724193709
Privacy policy