Félix Therrien's repositories
inv-design
GNN property predictor -> molecular generator
aiida-core
The official repository for the AiiDA code
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CatKit_victor
General purpose tools for high-throughput catalysis
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genetic-catalysts
Workflow for creating and analyzing the Open Catalyst Dataset
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mcu
Modeling and Crystallographic Utilities
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ocp
https://opencatalystproject.org/
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pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
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pythonQE
A simple python interface for Quantum Espresso
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rst-cheatsheet
A two-page cheatsheet for restructured text
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