Python atomic simulation environment for building material structures, batch-submitting calculations and post-processing.
ASE (Atomic Simulation Environment) is an open-source Python toolkit for building atomic structures, manipulating structures, interfacing with calculators, automating tasks and analysing results. It is often used with Quantum ESPRESSO, GPAW, VASP, LAMMPS and other codes for semiconductor materials modelling and workflow management.
Use cases: crystal structure modelling, DFT input generation, batch calculations, structural optimisation, materials simulation automation
Recommended combination: ASE + Quantum ESPRESSO / GPAW / pymatgen
