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).
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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