GitHub - vvchaban/Tutorial-for-ASE: Shows how to use the ASE library for real science · GitHub

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Tutorial-for-ASE

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Shows how to use the ASE library for real science

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Name		Name	Last commit message	Last commit date
README.md		README.md
bulk_al_nve.traj		bulk_al_nve.traj
cu_equil.traj		cu_equil.traj
cu_npt.traj		cu_npt.traj
h2_energy_curve.png		h2_energy_curve.png
ice_melting.traj		ice_melting.traj
main.py		main.py
nanocomposite_md.traj		nanocomposite_md.traj
pt_surface_md.traj		pt_surface_md.traj
test.xyz		test.xyz
water_nvt.traj		water_nvt.traj

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Examples of organizing molecular simulations at high abstraction level using classes() and functions() of the ASE library.

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Shows how to use the ASE library for real science

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