Atomistics Course
Master atomistic modelling for Li conductors. Gain skills to build supercells, select methods and force fields, execute MD simulations, and derive diffusion and conductivity metrics to inform solid-state battery materials design in real-world applications. This course equips you with practical tools for reliable performance predictions.

from 4 to 360h flexible workload
certificate valid in your country
What will I learn?
This Atomistics Course provides a hands-on toolkit for modelling lithium conductors, covering crystal structures to transport properties. You will learn to construct supercells, add defects and dopants, select DFT or MD methods, and configure stable simulation parameters. Additionally, analyse diffusion pathways, conductivities, and structure-property relationships to accelerate design of superior solid-state materials.
Elevify advantages
Develop skills
- Build atomistic Li conductor models including unit cells, supercells, and defects.
- Run and tune MD simulations using ensembles, thermostats, barostats, and timesteps.
- Analyze Li diffusion with MSD, van Hove, Arrhenius fits, and ionic conductivity.
- Extract structure–property trends like bottlenecks, migration barriers, and dopants.
- Use VESTA, VMD, OVITO, and pymatgen for visualisation and data analysis automation.
Suggested summary
Before starting, you can change the chapters and the workload. Choose which chapter to start with. Add or remove chapters. Increase or decrease the course workload.What our students say
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