Table 1. Average Single-Node Run Time in Minutes and Minimum and Mean Value of the Pearson’s Correlation Coefficient, r, Calculated for the Optimized and Most Optimal Weights for the Largest Ensemble Size, N = 106 and M = 100, 1000, and 10000 Data Points.
run time [min] |
min./avg. r |
|||
---|---|---|---|---|
M | log-weights | forces | log-weights | forces |
102 | 0.2 | 4 | 0.63/0.78 | 1.00/1.00 |
103 | 1.5 | 7 | 0.98/0.99 | 1.00/1.00 |
104 | 48 | 140 | 1.00/1.00 | 0.98/0.99 |