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Installation & Setup
Basic Usage
Key Concepts
Capabilities
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
For Developers
Collaboration Guide
Development Guide
Citation & License
Repository
Open issue
Index
