SPARC

Getting Started:

  • SPARC Installation Guide
    • Dependencies:
    • Python Package Dependencies:
    • Step-by-Step Installation
    • Verification
  • Quick Start Guide
    • Environment Variables:
    • Basic Usage
    • Input File
    • Running the WorkFlow
    • Directory Structure
  • Input File
    • General Settings
      • DFT Calculator
      • MD Simulation
      • PLUMED
      • DeepMD
      • Active Learning
      • Metric
      • Output
      • Directory structure
  • DFT Calculator
    • Class : SetupDFTCalculator
      • VASP
      • CP2K
      • Example Use
      • API Reference
        • SetupDFTCalculator
        • dft_calculator()
  • DeePMD
    • Example: Evaluate a Frozen Model
    • References
  • Molecular Dynamics
    • Overview
    • Simulation Outputs
    • Usage Examples
      • NoseNVT()
      • LangevinNVT()
      • ExecuteAbInitioDynamics()
    • References
  • Data Processing
    • get_data()
    • Reference
  • Plumed Integtation
    • Overview
    • SPRINT Collective Variable
    • Umbrella Sampling in SPARC
      • YAML Settings for Umbrella Sampling
      • Folder Layout Example
      • Example PLUMED File
      • Output
      • API Reference
    • References
  • Tutorial
    • Ammonia Borate (NH\(_3\)BH\(_3\))
      • Introduction
      • Preparation
      • Execute SPARC
      • Training ML Models
      • Running ML/MD
      • Active Learning Loop
      • Monitor Workflow
        • [1] Workflow Analysis
        • [2] Free Energy Analysis
      • PLUMED Plugin
      • Next Step
  • Simulation Monitoring & Analysis
    • Overview
      • Workflow Analysis
        • Features
        • Dependencies
        • Quick Start
        • Example Directory Layout
        • Geometry Tab
        • Workflow
      • Advanced Analysis
        • Model Deviation in Forces
      • Example Notebooks
        • [1] Workflow Analysis
        • [2] Free Energy Analysis
      • API References
SPARC
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