Graphical User Interface¶

The ASCICat GUI provides interactive point-and-click analysis.

Installation¶

The GUI requires additional dependencies:

pip install ascicat[gui]

Launch¶

ascicat-gui

Or from Python:

from ascicat.gui import launch_gui
launch_gui()

Interface Overview¶

The GUI consists of four main panels:

1. Data Panel¶

• Load Data: Select CSV file
• Preview: View first 100 rows
• Validate: Check data format
• Statistics: View descriptor ranges

2. Configuration Panel¶

• Reaction: Select HER or CO2RR
• Pathway: For CO2RR, select pathway
• Weights: Slider controls for w_a, w_s, w_c
• Method: Linear or Gaussian scoring

3. Results Panel¶

• Calculate: Run ASCI calculation
• Table: View ranked catalysts
• Filter: Search/filter results
• Export: Save to CSV/Excel

4. Visualization Panel¶

• 3D Plot: Interactive score space
• Volcano: Activity relationship
• Breakdown: Score components
• Export: Save figures

Features¶

Interactive Weight Adjustment¶

• Drag sliders to change weights
• Real-time ranking updates
• Weights automatically normalize to 1.0

Data Exploration¶

• Sort by any column
• Filter by catalyst name
• Color-code by score
• Select catalysts for comparison

Figure Generation¶

• Preview before export
• Adjust DPI (150-1200)
• Multiple formats (PNG, PDF, SVG)
• Batch export all figures

Sensitivity Analysis¶

• Launch sensitivity wizard
• Configure weight grid
• View results in real-time
• Export ternary diagrams

Keyboard Shortcuts¶

Requirements¶

• PyQt5 >= 5.15.0
• pyqtgraph >= 0.12.0
• OpenGL (for 3D visualization)

Troubleshooting¶

GUI Won't Launch¶

# Check PyQt5 installation
python -c "from PyQt5.QtWidgets import QApplication"

# Install if missing
pip install PyQt5

3D Plot Issues¶

# Install OpenGL dependencies (Linux)
sudo apt-get install libgl1-mesa-glx

# macOS
brew install mesa

Display Issues¶

# Force software rendering
export QT_QUICK_BACKEND=software
ascicat-gui