7 lines
484 B
Plaintext
7 lines
484 B
Plaintext
To run these examples, one needs to compile LAMMPS with the ML-PACE (-DPKG_ML-PACE=ON) and the EXTRA-PAIR packages (-DPKG_EXTRA-PAIR=ON).
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These examples show how to combine a short-ranged ML potential with a dispersion correction scheme. Here we combine a general-purpose ACE potential for carbon (10.1021/acs.jctc.2c01149), with two different dispersion correction schemes:
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- D2 (a pure two-body potential, here tabulated)
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- D3 (a many-body potential, implemented in LAMMPS).
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