FitSNAP Documentation

FitSNAP is a molecular machine learning package for LAMMPS.

Wanna get started ASAP? Check out our Colab Python notebook tutorial

GitHub repo: https://github.com/FitSNAP/FitSNAP

Indices and tables

• Index

• Module Index

• Search Page

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User Guide

• 1. Introduction
  • 1.1. Overview of FitSNAP
  • 1.2. FitSNAP Components
• 2. Installation
  • 2.1. LAMMPS Installation
  • 2.2. FitSNAP Installation
• 3. Run FitSNAP
  • 3.1. Command-line options
  • 3.2. Input files
  • 3.3. FitSNAP Outputs
  • 3.4. Running as library
• 4. Linear Models
  • 4.1. Outputs
  • 4.2. Uncertainty Quantification (UQ)
  • 4.3. In development UQ solvers
• 5. PyTorch Models
  • 5.1. Fitting Neural Network Potentials
  • 5.2. Loss Function
  • 5.3. Outputs and Error Calculation
  • 5.4. Training Performance

Programmer Guide

• 1. Contributing
  • 1.1. Style Guide
  • 1.2. Documenting
• 2. Executable
  • 2.1. Data & configuration extraction
  • 2.2. Modifying the output dataframe
  • 2.3. Adding new input file keywords
  • 2.4. Adding your own Calculator
  • 2.5. Adding your own Model/Solver
• 3. Library
  • 3.1. FitSnap
  • 3.2. Scraper
  • 3.3. Calculator
  • 3.4. Solver
  • 3.5. lib/
  • 3.6. tools/
• 4. Tests