README.md

metadata

title: OCx25 Dashboard
license: cc-by-4.0
emoji: ⚗️
colorFrom: blue
colorTo: green
sdk: gradio
python_version: '3.12'
app_file: app.py
pinned: false

OCx25 Dashboard

An interactive web dashboard for exploring and analyzing data from OCx25 experiments, featuring HER (Hydrogen Evolution Reaction) and CO2RR (CO2 Reduction Reaction) performance data, as well as XRD (X-ray Diffraction) data.

This project is part of the OCx25 research: https://ai.meta.com/blog/open-catalyst-simulations-experiments/.

Paper: Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models

Features

• Interactive Data Filtering: Filter data by source, batch, reaction type, element count, and voltage/current density ranges
• Data Aggregation: Average data across multiple replicates with statistical analysis
• Interactive Plots: Dedicated plotting interfaces for HER and CO2RR performance visualization
• XRD Analysis Dashboard: Comprehensive X-ray diffraction data analysis with phase identification and fitting
• Data Export: Export filtered or averaged data to CSV format
• Composition Analysis: Support for both XRF and target composition data
• Voltage Conversion: Customizable voltage conversion parameters for electrochemical measurements

Data Structure

Electrochemical Data

The dashboard works with electrochemical experimental data including:

• Elemental compositions (XRF and target)
• Voltage and current density measurements
• Faradaic efficiency measurements
• Batch and source tracking
• Multiple measurement replicates

XRD Data Structure

The XRD Analysis Dashboard loads its bundled data on demand from local Flask endpoints. The data structure includes:

Data Storage

• Location: Data/XRD/, tracked with Git LFS
• Format: Gzip-compressed JSON files containing XRD measurement data
• Access: Same-origin Flask endpoints under /xrd/data/
• Organization: Data organized by datasets and sample identifiers

Usage

Local Development

python OCx25_dashboard.py

Production Deployment

The application automatically detects production environments and adjusts its behavior accordingly.

Hugging Face Spaces

Create a new Gradio Space and push this repository to it. Hugging Face will install requirements.txt automatically, then run app.py, which starts the existing Flask dashboard with Gunicorn on the required port (7860).

git remote add space https://huggingface.co/spaces/<username>/<space-name>
git push space main

Hugging Face Space storage is ephemeral by default. Uploaded/filtered runtime state can reset when the Space restarts; the versioned files under Data/ remain available.

Accessing Dashboards

• Main Dashboard: / - Overview and data filtering interface
• HER Analysis: /her/ - Hydrogen Evolution Reaction plotting and analysis
• CO2RR Analysis: /co2/ - CO2 Reduction Reaction plotting and analysis
• XRD Analysis: /xrd/ - X-ray Diffraction data analysis and phase identification

XRD Dashboard Access

The XRD Analysis Dashboard requires:

1. Git LFS data: Run git lfs pull after cloning the repository
2. Local XRD files: Metadata and dataset JSON files under Data/XRD/

Note: If XRD data fails to load, it may indicate:

• Sample doesn't have XRD data available
• Git LFS files were not downloaded
• The selected local dataset file is unavailable

Dependencies

See requirements.txt for a complete list of Python dependencies including:

• Flask for web framework
• Pandas for data manipulation
• Plotly for interactive visualizations
• Matplotlib for static plots
• NumPy and SciPy for numerical operations

File Structure

• app.py - Hugging Face Spaces entry point
• OCx25_dashboard.py - Main Flask application file
• her_plot_blueprint.py - HER-specific plotting blueprint
• co2_plot_blueprint.py - CO2RR-specific plotting blueprint
• xrd_plot_blueprint.py - XRD Analysis Dashboard blueprint
• templates/dashboard.html - Main dashboard HTML template
• Data/ - Local data files directory
• voltage_conversion_example.ipynb - Full-cell voltage conversion example
• requirements.txt - Python dependencies