Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions

• Ankur K. Gupta,
• Miko M. Stulajter,
• Yusuf Shaidu,
• Jeffrey B. Neaton,
• Wibe A. de Jong

Affiliations

Ankur K. Gupta

Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States

Miko M. Stulajter

Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States

Yusuf Shaidu

Department of Physics, University of California Berkeley, Berkeley, California, United States

Jeffrey B. Neaton

Department of Physics, University of California Berkeley, Berkeley, California, United States

Wibe A. de Jong

Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States