Database
American Mineralogist Crystal Structure Database
Open Access Crystallography Database
WinXMorph
Wulffman
The FactSage SGTE alloy database
WebElements Periodic Table of the Elements
The Cambridge Cluster Database
American Mineralogist Crystal Structure Database
Open Access Crystallography Database
WinXMorph
Wulffman
The FactSage SGTE alloy database
WebElements Periodic Table of the Elements
The Cambridge Cluster Database
DFT-based programs
Density functional for molecules and three-dimensional periodic solids (DMol3) code;
Vienna Ab initio Simulation Package (VASP 5.2)
Octopus code for time-dependent density-functional theory (TD-DFT) calculations
Quantum-ESPRESSO package
Fritz Haber Institute - Ab initio Molecular Simulations (FHI-aims) code
Density functional for molecules and three-dimensional periodic solids (DMol3) code;
Vienna Ab initio Simulation Package (VASP 5.2)
Octopus code for time-dependent density-functional theory (TD-DFT) calculations
Quantum-ESPRESSO package
Fritz Haber Institute - Ab initio Molecular Simulations (FHI-aims) code