Finite Element Solvers for Atomic Structure Calculations
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Updated
Dec 29, 2023 - Fortran
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atomic-structures
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atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
ontology research-data-management rdm computational-materials-science atomic-simulation atomic-structures
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Oct 24, 2024 - Jupyter Notebook
Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
chemistry graph dataset scattering neutron x-ray graph-neural-networks nanomaterials atomic-structures
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Dec 15, 2024 - Python
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
molecular-dynamics nmr nearest-neighbors x-ray amorphous-materials lithium-ion-batteries mossbauer atomic-structures
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Updated
Dec 11, 2023
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