Materials Research Tutorials
Follow examples for materials data, prediction and simulation workflows.
- Run a single-point energy calculation for water
Download a Gaussian input and check the electronic energy of a fixed water geometry.
- Calculate a binding energy
Define a complex and its fragments, then check the energy convention against the original output.
- Prepare and check a molecular dynamics job
Run a small GROMACS water-box example, then inspect the input, trajectory and temperature.
- Predict polymer properties from PSMILES
Run an example repeat unit and read the returned properties and units.
- Query the ionic liquid database
Find records by ion structure and compare properties using their measurement conditions.
- Query materials data with Python
Read paginated public polymer records and distinguish open endpoints from token-protected workflows.