atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Finite Element Solvers for Atomic Structure Calculations
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.
Learn about the 118 elements in the periodic table using this application.
Free interactive electron configuration builder for all 118 elements: full & noble-gas notation, animated orbital box diagrams, Aufbau order, Hund's rule, Pauli principle, Cr/Cu exceptions, Bohr shells and a mini periodic table. For chemistry students & teachers.
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
Self-consistent Kohn-Sham DFT solver for atomic systems with LDA
The Future of Molecular Design And Synthetic Biology Workflows. Using Distributed Architecture And 3D Engines. A multiplayer scientific research simulator that combines game mechanics, real-world scientific calculations (bioinformatics, quantum chemistry), and an economic model for crowdsourcing R&D.
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