ReactionMechanismGenerator/RMG-database
Feb 2025 – Apr 2026
3 Months active
Languages Used
Python
Technical Skills
Chemical KineticsChemistryComputational ChemistryDatabase ManagementMaterials ScienceData Management
Sevy Harris
PROFILE
Sevy Harris
Contributed to the ReactionMechanismGenerator/RMG-database by developing and expanding core chemical data resources for surface and gas-phase kinetics modeling. Delivered new features such as a coverage-dependent thermodynamics library for Pt(111) surfaces and added Fe(110) to the metals database, enhancing simulation accuracy for catalytic processes. Implemented Python-based data modeling and curation workflows, including literature-backed thermochemical entries for peroxy hydroperoxy-alkyl radicals. Addressed data integrity by enforcing charge neutrality in surface dissociation groups, improving test reliability. Demonstrated skills in computational chemistry, database management, and thermodynamics, with a focus on reproducibility, collaborative version control, and seamless integration of curated data into simulation pipelines.
Overall Statistics
Feature vs Bugs
75%Features
Repository Contributions
5Total
Bugs
1
Commits
5
Features
3
Lines of code
8,941
Activity Months3
Your Network
10 peopleWork History
April 2026
1 Commits • 1 Features
Apr 1, 2026April 2026: Delivered a Coverage-Dependent Thermodynamics Library for Pt(111) surfaces in the RMG-database, enabling example sharing and preparation for library-based integration with RMG-Py. The library extends the existing surfaceThermoPt111 data with Jongyoon's CO coverage corrections on Pt and is designed to align with the ongoing PR to read coverage-dependent thermo from libraries (RMG-Py PR #2646). No major bugs fixed this month; this work establishes a reusable, cross-project data source that accelerates Pt-surface modeling and cross-team collaboration.
1 Commits • 1 Features
Apr 1, 2026April 2026: Delivered a Coverage-Dependent Thermodynamics Library for Pt(111) surfaces in the RMG-database, enabling example sharing and preparation for library-based integration with RMG-Py. The library extends the existing surfaceThermoPt111 data with Jongyoon's CO coverage corrections on Pt and is designed to align with the ongoing PR to read coverage-dependent thermo from libraries (RMG-Py PR #2646). No major bugs fixed this month; this work establishes a reusable, cross-project data source that accelerates Pt-surface modeling and cross-team collaboration.
April 2026
April 2025
1 Commits • 1 Features
Apr 1, 2025April 2025 Monthly Summary (ReactionMechanismGenerator/RMG-database) Key features delivered: - Added thermochemical data for peroxy hydroperoxy-alkyl radicals to the RMG-database by introducing a new Python data entry Elliott_OOQOOH.py. The file compiles thermochemical data for multiple peroxy hydroperoxy-alkyl radical species, sourced from a peer-reviewed paper, with data structured for seamless integration into the chemical kinetics database. Major bugs fixed: - No major bugs fixed this month. Overall impact and accomplishments: - Expanded the database coverage for high-alkyl peroxy chemistry, enabling more accurate and comprehensive kinetic modeling of radical-involved oxidation and combustion processes. - Created a literature-backed data resource, improving predictive capability for thermo-chemical properties of challenging radical species, which supports more reliable simulations and sensitivity analyses. - The data entry lays groundwork for future updates and cross-repository usage, increasing reusability and consistency across RMG components. Technologies/skills demonstrated: - Python data modeling and file creation suitable for database ingestion - Literature data curation and translation into a machine-friendly format - Version control discipline with traceable commits and clear documentation - Collaboration readiness for database integration and future expansions
April 2025
1 Commits • 1 Features
Apr 1, 2025April 2025 Monthly Summary (ReactionMechanismGenerator/RMG-database) Key features delivered: - Added thermochemical data for peroxy hydroperoxy-alkyl radicals to the RMG-database by introducing a new Python data entry Elliott_OOQOOH.py. The file compiles thermochemical data for multiple peroxy hydroperoxy-alkyl radical species, sourced from a peer-reviewed paper, with data structured for seamless integration into the chemical kinetics database. Major bugs fixed: - No major bugs fixed this month. Overall impact and accomplishments: - Expanded the database coverage for high-alkyl peroxy chemistry, enabling more accurate and comprehensive kinetic modeling of radical-involved oxidation and combustion processes. - Created a literature-backed data resource, improving predictive capability for thermo-chemical properties of challenging radical species, which supports more reliable simulations and sensitivity analyses. - The data entry lays groundwork for future updates and cross-repository usage, increasing reusability and consistency across RMG components. Technologies/skills demonstrated: - Python data modeling and file creation suitable for database ingestion - Literature data curation and translation into a machine-friendly format - Version control discipline with traceable commits and clear documentation - Collaboration readiness for database integration and future expansions
February 2025
3 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for ReactionMechanismGenerator/RMG-database focusing on core database enhancements, data integrity, and test reliability. Key features delivered include the addition of Fe(110) to the metals database to broaden coverage for surface chemistry simulations, and robust fixes to enforce charge neutrality in the Surface_Dissociation_vdW group to ensure correct charge treatment during surface processes. Major bugs fixed: enforce charge neutrality on specific atoms and root node children to pass tests, resolving a test-related inconsistency. Overall impact: improved realism and reliability of surface chemistry modeling, expanded metals data coverage, and strengthened test stability, accelerating development and deployment of accurate simulation workflows. Technologies demonstrated: data curation and validation, metal surface chemistry knowledge, test-driven development, version-controlled commits, and collaborative software maintenance in the RMG-database repository.
3 Commits • 1 Features
Feb 1, 2025February 2025 monthly summary for ReactionMechanismGenerator/RMG-database focusing on core database enhancements, data integrity, and test reliability. Key features delivered include the addition of Fe(110) to the metals database to broaden coverage for surface chemistry simulations, and robust fixes to enforce charge neutrality in the Surface_Dissociation_vdW group to ensure correct charge treatment during surface processes. Major bugs fixed: enforce charge neutrality on specific atoms and root node children to pass tests, resolving a test-related inconsistency. Overall impact: improved realism and reliability of surface chemistry modeling, expanded metals data coverage, and strengthened test stability, accelerating development and deployment of accurate simulation workflows. Technologies demonstrated: data curation and validation, metal surface chemistry knowledge, test-driven development, version-controlled commits, and collaborative software maintenance in the RMG-database repository.
February 2025
Activity
Loading activity data...
Quality Metrics
Correctness96.0%
Maintainability96.0%
Architecture96.0%
Performance92.0%
AI Usage20.0%
Skills & Technologies
Programming Languages
Python
Technical Skills
Chemical KineticsChemistryComputational ChemistryData ManagementDatabase ManagementMaterials SciencePython scriptingdata modelingthermodynamics
Repositories Contributed To
Overview of all repositories you've contributed to across your timeline