Beginners tutorial for atomman

Lucas Hale
National Insitute of Standards and Technology
  • Friday, 13 Aug 2021
  • 14:00 - 15:00 EDT
  • Explore and select interatomic potentials from both the NIST Interatomic Potentials Repository and openKIM.
  • Load and save atomic configurations in multiple file formats.
  • Access DFT crystal structures from Materials Project and OQMD, and potential-specific relaxed crystal structures from the NIST database.
  • Freely assign and manipulate per-atom properties, alter the system’s dimensions, rotate it, and replicate it into a supercell.
  • Use built-in tools to construct and analyze non-bulk configurations, such as nanostructures, free surfaces, stacking faults, point defects and dislocations.
  • Run LAMMPS simulations using template LAMMPS scripts, where the commands for the potential and initial system are generated by atomman.
  • Analyze performance and thermo data from LAMMPS log files.