Links

Here are some useful links to people working in computational materials science

Computational materials software

• pyiron: A python based IDE for computational materials science (open source developer link)

• ase: Atomistic Simulation Environment (ASE) is a popular python based library to generae atomic structures and has parsing interfaces to many atomistic simulation codes (open source developer link)

• VASP: A popular commercial density functional theory (DFT) software (licence required)

• LAMMPS: Popular C++ based library for classical molecular dynamics (open source developer link)