Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Finite Element Solvers for Atomic Structure Calculations
atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
The Physics Engine ∫ "The electron is not a planet; it is a standing wave." This simulation solves the Schrödinger Equation (Ĥψ = Eψ) in real-time. The shapes you see are Spherical Harmonics, calculated on-the-fly to reveal the exact quantum geometry of nature.
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
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