ALmoMD

User Manual

Here, parameters employed in input.in are described.

Input Parameters

[Active learning types]

1) calc_type (str): active (default), random

2) al_type (str): energy, force, force_max (default)

3) uncert_type (str): absolute (default), relative

4) uncert_shift (float): 2.0 (default)

5) uncer_grad (float): 1.0 (default)

6) output_format (str): trajectory.son (default), aims.out

7) MLIP (str): nequip (default), so3krates


[Active learning parameters]

1) nstep (int): 1 (default)

2) nmodel (int): 1 (default)

3) ntrain_init (int): 25 (default)

4) ntrain (int): 25 (default)

5) nperiod (int): 200 (default)


[Molecular dynamics setting]

1) ensemble (str): NVTLangevin

2) temperature (float): 300 (default)

3) timestep (float): 1 (default)

4) loginterval (int): 1 (default)

5) friction (float): 0.03 (default)


[NequIP setting]

Only four parameters are assigned by the ALmoMD. The other setting is included in nequip.yaml.

1) rmax (float): 3.5 (default)

2) lmax (int): 2 (default)

3) nfeatures (int): 16 (default)

4) E_gs (float): 0.0 (default)


[So3krates setting]

All parameters are employed. For examples,

Please check the details in the So3krates website. Additionally, the refence energy, E_gs, needs to be assigned.

1) E_gs (float): 0.0 (default)


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