MaterialsAtlas App · DFT Calculation Tools

Pseudopotential Recommender

Recommend VASP POTCAR labels or QE/ABINIT/GPAW pseudopotential family choices by element.

StatusAvailable

CategoryDFT Calculation Tools

App slugdft-pseudopotential-recommender

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About this app

Recommend VASP POTCAR labels or QE/ABINIT/GPAW pseudopotential family choices by element.

MaterialsAtlas apps are browser-based materials science tools for composition checks, structure analysis, screening, prediction, visualization, and research workflows.