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).
Learn about the 118 elements in the periodic table using this application.
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
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.
Self-consistent Kohn-Sham DFT solver for atomic systems with LDA
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