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Development · Model Context Protocol · By learningmatter-mit

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1

Calculate charged defect formation energies and transition level diagrams using pymatgen-analysis-defects and atomate2 VASP workflows.

learningmatter-mit/AtomisticSkills176—~1.6kAutomated safety check: PassMITyesterday
2

Calculate Pourbaix (pH-voltage) diagrams for aqueous electrochemical stability using water-corrected MLIP energies and pymatgen.

learningmatter-mit/AtomisticSkills176—~2.6kAutomated safety check: PassMITyesterday