Table 1 Settings of the MD simulations of the datasets used in the work

From: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules

Molecule

Basis set

Temp.

Thermostat

Coef.

Ac-Ala3-NHMe

tight

500

Global Langevin

2

AT-AT

tight

500

Global Langevin

2

Buckyball catcher

light

400

Nosé-Hoover

1700

Lactose

light

500

Nosé-Hoover

1700

Palmitic acid

light

500

Nosé-Hoover

1700

  1. Temperature is given in K. PBE stands for the Perdew-Burke-Ernzerhof functional and MBD stands for many-body dispersion74. Coefficient refers to the friction coefficient (in fs) for the global Langevin thermostat, and to the effective mass (in cm−1) for the Nosé-Hoover thermostat.
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