The Atomic Simulation Environment | A Python library for working withĪSE version 3.13.0 released (7 February 2017).ĪSE version 3.12.0 released (24 October 2016).ĪSE version 3.10.0 released (17 March 2016). get_potential_energy () -31.492847800329216 Supported Calculators ¶ĪCE-Molecule amber DMol³ Gaussian Grimme DFT-D3 gulp Mopac qmmm tip3p ~deMon-NanoĪSE version 3.22.1 released (1 December 2021).ĪSE version 3.22.0 released (24 June 2021).ĪSE version 3.21.1 released (24 January 2021).ĪSE version 3.21.0 released (18 January 2021).
calc = NWChem ( xc = 'PBE' ) > opt = BFGS ( h2 ) > opt. # Example: structure optimization of hydrogen molecule > from ase import Atoms > from ase.optimize import BFGS > from import NWChem > from ase.io import write > h2 = Atoms ( 'H2'.