Fig. 4: Calculation time and error of CMD, MLMD, and the proposed NVNMD.
From: Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture
The black circle, blue square and red star mark the points of (μt, μe), which are fetched from Table 1 and Table 5; the error bars and gray/blue regions are used to schematically illustrate the variations of data generated by different researchers; the horizontal dashed line is the quantum chemistry accuracy threshold, i.e., 1.0 kcal mol−1,63,64. Note: (1) we use μe values in Table 1, in order to cover more results from literature, which are based on different datasets; (2) for more rigorous accuracy analysis based on identical datasets, please refer to Tables 2 and 3.
