no code implementations • 20 Apr 2021 • Wenhui Yang, Edirisuriya M. Dilanga Siriwardane, Rongzhi Dong, Yuxin Li, Jianjun Hu
Our experimental results show that our proposed algorithm CMCrystalHS can effectively solve the problem of inconsistent contact map dimensions and predict the crystal structures with high symmetry.
1 code implementation • 2 Feb 2021 • Jianjun Hu, Yong Zhao, Wenhui Yang, Yuqi Song, Edirisuriya MD Siriwardane, Yuxin Li, Rongzhi Dong
To our knowledge, AlphaCrystal is the first neural network based algorithm for crystal structure contact map prediction and the first method for directly reconstructing crystal structures from materials composition, which can be further optimized by DFT calculations.
Protein Structure Prediction Materials Science
1 code implementation • 30 Oct 2020 • Yuxin Li, Wenhui Yang, Rongzhi Dong, Jianjun Hu
Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials.
Materials Science Computational Physics