ase
Atomic Simulation Environment (ASE) for computational materials science. Perform DFT calculations, geometry optimization, band structure analysis, molecular property prediction, and periodic structure simulations. Supports VASP, MOPAC, Quantum ESPRESSO backends. For quick semi-empirical quantum chemistry, use mopac. For classical molecular dynamics, use openmm.
Installation and usage
Atomic Simulation Environment (ASE) for computational materials science. Perform DFT calculations, geometry optimization, band structure analysis, molecular property prediction, and periodic structure simulations. Supports VASP, MOPAC, Quantum ESPRESSO backends. For quick semi-empirical quantum chemistry, use mopac. For classical molecular dynamics, use openmm.
Once installed, you can use this skill by running the following command in your terminal:
skills use ase