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brucefan1983 authored Nov 26, 2024
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Expand Up @@ -66,7 +66,7 @@ This software is distributed under the GNU General Public License (GPL) version
| [11] | NEP + D3 dispersion correction |
| [12] | MSST integrator for shock wave simulation |
| [13] | linear-scaling quantum transport |
| [14] | NEP4 |
| [14] | NEP4 or UNEP-v1 (General-purpose machine-learned potential for 16 elemental metals and their alloys)|
| [15] | TNEP (tensorial NEP models of dipole and polarizability) |
| [16] | MCMD (hybrid Monte Carlo and molecular dynamics simulations) |
| [17] | PIMD/TRPMD (path-integral molecular dynamics/thermostatted ring-polymer molecular dynamics) |
Expand Down Expand Up @@ -111,16 +111,16 @@ Phys. Rev. Lett. **131**, 146101 (2023).
Journal of Physics: Condensed Matter **36**, 245901 (2024).

[14] Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun, Paul Erhart, Tapio Ala-Nissila, Yanjing Su, Zheyong Fan,
[General-purpose machine-learned potential for 16 elemental metals and their alloys](https://doi.org/10.48550/arXiv.2311.04732)
arXiv:2311.04732 [cond-mat.mtrl-sci]
[General-purpose machine-learned potential for 16 elemental metals and their alloys](https://doi.org/10.1038/s41467-024-54554-x),
Nature Communications **15**, 10208 (2024).

[15] Nan Xu, Petter Rosander, Christian Schäfer, Eric Lindgren, Nicklas Österbacka, Mandi Fang, Wei Chen, Yi He, Zheyong Fan, Paul Erhart,
[Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra](https://doi.org/10.1021/acs.jctc.3c01343)
[Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra](https://doi.org/10.1021/acs.jctc.3c01343),
J. Chem. Theory Comput. **20**, 3273 (2024).

[16] Keke Song, Jiahui Liu, Shunda Chen, Zheyong Fan, Yanjing Su, Ping Qian, [Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential](https://arxiv.org/abs/2404.13694)
[16] Keke Song, Jiahui Liu, Shunda Chen, Zheyong Fan, Yanjing Su, Ping Qian, [Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential](https://arxiv.org/abs/2404.13694),
arXiv:2404.13694 [cond-mat.mtrl-sci]

[17] Penghua Ying, Wenjiang Zhou, Lucas Svensson, Esmée Berger, Erik Fransson, Fredrik Eriksson, Ke Xu, Ting Liang, Jianbin Xu, Bai Song, Shunda Chen, Paul Erhart, Zheyong Fan, [Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials](https://arxiv.org/abs/2409.04430)
[17] Penghua Ying, Wenjiang Zhou, Lucas Svensson, Esmée Berger, Erik Fransson, Fredrik Eriksson, Ke Xu, Ting Liang, Jianbin Xu, Bai Song, Shunda Chen, Paul Erhart, Zheyong Fan, [Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials](https://arxiv.org/abs/2409.04430),
arXiv:2409.04430 [cond-mat.mtrl-sci]

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