ReactionMechanismGenerator/RMG-database
Apr 2026 – Apr 2026
1 Month active
Languages Used
Python
Technical Skills
computational chemistrydata analysisthermochemistrythermodynamics
Torrie01
PROFILE
Torrie01
Contributed to the ReactionMechanismGenerator/RMG-database by enriching the electrochemical CO2 reduction dataset, focusing on thermodynamics data for Cu(111) and Cu3Sn(0001) surfaces. Leveraging expertise in computational chemistry and thermochemistry, implemented new thermodynamic data and updated adsorbate descriptions to improve the accuracy of catalyst screening models. Used Python for data analysis and integration, ensuring that the expanded dataset supports more reliable thermodynamic predictions for CO2 reduction reactions. The work addressed the need for comprehensive surface-specific data, enhancing the utility of the RMG-database for researchers modeling electrochemical processes on copper-based catalysts. No bug fixes were recorded during this period.
Overall Statistics
Feature vs Bugs
100%Features
Repository Contributions
2Total
Bugs
0
Commits
2
Features
1
Lines of code
1,120
Activity Months1
Your Network
10 peopleWork History
April 2026
2 Commits • 1 Features
Apr 1, 2026April 2026: Delivered a feature enhancement to ReactionMechanismGenerator/RMG-database by enriching CO2 reduction thermodynamics data for Cu(111) and Cu3Sn(0001) surfaces and updating CO2RR adsorbate descriptions. This strengthens the electrochemical CO2 reduction database and improves the reliability of thermodynamic predictions used in catalyst screening across copper-based surfaces.
2 Commits • 1 Features
Apr 1, 2026April 2026: Delivered a feature enhancement to ReactionMechanismGenerator/RMG-database by enriching CO2 reduction thermodynamics data for Cu(111) and Cu3Sn(0001) surfaces and updating CO2RR adsorbate descriptions. This strengthens the electrochemical CO2 reduction database and improves the reliability of thermodynamic predictions used in catalyst screening across copper-based surfaces.
April 2026
Activity
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Quality Metrics
Correctness100.0%
Maintainability100.0%
Architecture100.0%
Performance100.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
Python
Technical Skills
computational chemistrydata analysisthermochemistrythermodynamics
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