GitHub topics: atomic-structures
pyscal/atomRDF
atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
Language: Jupyter Notebook - Size: 15.6 MB - Last synced at: 28 days ago - Pushed at: about 1 month ago - Stars: 9 - Forks: 1
UlrikFriisJensen/CHILI
Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Language: Python - Size: 20.3 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 10 - Forks: 2
fernandezfran/DFTB_LiSi_amorphous
Structures obtained in the PRB article "NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method"
Size: 1.08 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
atomic-solvers/featom
Finite Element Solvers for Atomic Structure Calculations
Language: Fortran - Size: 98.6 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 2
