ASE
A set of tools for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It interfaces with many external electronic structure codes (calculators) like VASP, GPAW, Quantum ESPRESSO, and neural network potentials.
Features
- Calculators: VASP, GPAW, QE, ORCA, xTB
- Structure: Atoms object, ase.io readers
- Optimization: BFGS, FIRE, LBFGS
- Visualization: ase.visualize, GUI
Citation
Larsen, A.H. et al. The Atomic Simulation Environment - A Python library for working with atoms. J. Phys.: Condens. Matter 29, 273002 (2017). DOI:10.1088/1361-648X/aa680e