Capabilities

Welcome to the DeepH-dock capabilities library. It contains various use cases designed to help you get started quickly.

Contents

• Compute ➯ Density Matrix
• Compute ➯ PySCF Interface
• Compute ➯ Overlap Matrix
• Compute ➯ Hamiltonian Diagonalization
• Analyze ➯ Data Equivariance
• Analyze ➯ Dataset Analysis
• Analyze ➯ Error Analysis
• Convert ➯ OpenMX Interface
• Convert ➯ ABACUS Interface
• Convert ➯ HopCP Interface
• Convert ➯ DeepH Interface
• Convert ➯ FHI-aims Interface
• Convert ➯ SIESTA Interface
• Design ➯ Twist 2D materials
• Design ➯ Mattergen & CHGNet