Diffusive versus non-diffusive paths to interstellar hydrogen peroxide - A machine-learning-based molecular-dynamics study

Open Access

Table 1

Types and quantity of clusters in the training set.

Cluster type	Number of data points
10 H₂O	450
20 H₂O	693
30 H₂O	672
70 H₂O	1044
2 OH and 20 H₂O	33 963
2 OH and 30 H₂O	2383

Notes. The temperature of the sampling is always 300 K and the simulations are performed in the NVT ensemble. Some points are extracted from enhanced sampling dynamics (for example steering dynamics of umbrella sampling; see text).

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