Some datasets published with/shared by Huan's works that may be useful for data mining and/or learning. A significant part of the data shared here were generated with supports from National Science Foundation under the XSEDE/ACCESS Allocation No. DMR170031.
Each dataset contains 10,000 non-equilibrium (perturbed) atomic configurations of either CH3-NH-OH or CH4 molecule and associated energy computed using BigDFT and HGH norm-conserving pseudopotentials.
from AIP Advances 11,
61 atomic structures of BSb, 124 atomic structures of AlSb, 65 atomic structures of MgSi2, and 39 atomic structures of Sn3S predicted by the minima-hopping method.
J. Chem. Phys. 152, 014104 (2020)
Supporting information of a published paper in hybrid organic-inorganic perovskites.
SnS.tgz, from J. Phys. Chem. C
122, 17067 (2018)
369 low-energy atomic structures predicted for SnS3, Sn2S5, SnS2, Sn2S3, SnS, Sn3S2, Sn2S, Sn5S2, and Sn3S.
MgSi.tgz, from Phys.
Rev. Materials 2, 023803 (2018)
358 low-energy atomic structures predicted for 13 Mg-Si binary compounds. Files are given in CIF format and named as struct-i-p.cif where i is the index of the structures at 0 GPa (1 for lowest energy, and higher i for higher energy), and p is the pressure in GPa. This dataset was contributed to Materials Project (see here for more information).
Data 4, 170057 (2017)
1,346 low-energy atomic structures predicted for 192 hybrid organic-inorganic perovskites ABX3.
from Sci. Data 3, 160012
1,073 polymer atomic structures and various properties computed using DFT.