深度势能方法在材料科学中的应用
Deep Potentials for Materials Science
(a-e) RMSE convergence of energy and force predictions on FerroEle-D (a), SSE-PBESol (b), SemiCond-D (c), ANI-1x (d), H2O-PBE0TS-MD (e) tasks, respectively (RMSE—root-mean-square error)
深度势能方法在材料科学中的应用 |
| 文通其, 刘怀忆, 龚小国, 叶贝琳, 刘思宇, 李卓远 |
|
Deep Potentials for Materials Science |
| WEN Tongqi, LIU Huaiyi, GONG Xiaoguo, YE Beilin, LIU Siyu, LI Zhuoyuan |
| 图2 DPA-2下游任务样本效率对比分析[ |
| Fig.2 Comparative analyses of sample efficiency on downstream tasks[ (a-e) RMSE convergence of energy and force predictions on FerroEle-D (a), SSE-PBESol (b), SemiCond-D (c), ANI-1x (d), H2O-PBE0TS-MD (e) tasks, respectively (RMSE—root-mean-square error) |
|
|