How-To Guides

Practical recipes for common tasks. Each guide assumes xnn is installed (see Installation) and focuses on one job; for conceptual background see Background Information, and for complete reference information see the User Guide.

• Download an Upstream Dataset
• Train a Model
• Benchmark Several Models
• Reuse Upstream MACE/NequIP Configs
• Run Molecular Dynamics with ASE
• Use and write .frc force-field files
• Export to LAMMPS and TorchScript
• Transplant Weights from Upstream Codes
• Run the Example Notebooks