Cohesive energy calculated with pyiron and lammps for the majority of the interatomic potentials available at NIST.

Tutorials, exercises, and solutions for the pyiron workshop 2020 (April 15 - 17, 2020).

Fit a Lennard Jones potential to a DFT dataset

"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

Example usage of the generalized dipole correction in DFT using SPHInX (see Freysoldt, et al. PRB 2020)

This notebook shows how to use variance constrained semi grand canonical (VC-SGC) Molecular Dynamics/Monte Carlo (MD/MC) calculations in pyiron

Workshop - workflows for atomistic simulation (10-12 March 2021)

Software Tools from Atomistics to Phase Diagrams (November 10 and 11, 2020)