pwmat:pwmlff:appendix1
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| pwmat:pwmlff:appendix1 [2024/02/05 03:47] – 创建 pengge | pwmat:pwmlff:appendix1 [2026/07/30 04:09] (当前版本) – 外部编辑 127.0.0.1 | ||
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| + | ~~DISCUSSION: | ||
| ====== Appendix I: features Wiki ====== | ====== Appendix I: features Wiki ====== | ||
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| $$ | $$ | ||
| - | g_M(s) = C_M(2R_{min} S - 1). | + | g_M(s) = C_M(2R_{min} S - 1). |
| $$ | $$ | ||
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| $$ | $$ | ||
| - | T_M(k) = \sum_{\mathbf{r}_{ji} \lt R_C} \hat{X}_{ji}(k) S(\mathbf{r}_{ji}) g_M(S(\mathbf{r}_{ji})) | + | T_M(k) = \sum_{\mathbf{r}_{ji} \lt R_C} \hat{X}_{ji}(k) S(\mathbf{r}_{ji}) g_M(S(\mathbf{r}_{ji})) |
| $$ | $$ | ||
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| $$ | $$ | ||
| - | g_M(\mathbf{r}) = f_C(\mathbf{r}) \ · \exp(-\frac{(\mathbf{r} - r_M)}{\omega M}) | + | g_M(\mathbf{r}) = f_C(\mathbf{r}) \ · \exp(-\frac{(\mathbf{r} - r_M)}{\omega M}) |
| $$ | $$ | ||
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| $M_1$ also encoded the number of atom types besides the Chebyshev. So, if the max Chebyshev order is $M$, the number of features is $M * n_{type} * (M * n_{type} +1 ) / 2$. We can produce different features by setting different $M$. | $M_1$ also encoded the number of atom types besides the Chebyshev. So, if the max Chebyshev order is $M$, the number of features is $M * n_{type} * (M * n_{type} +1 ) / 2$. We can produce different features by setting different $M$. | ||
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| + | ~~DISCUSSION: | ||
pwmat/pwmlff/appendix1.1707104878.txt.gz · 最后更改: 2024/02/05 03:47 由 pengge