Difference between revisions of "Software and resources"
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[https://icsd.fiz-karlsruhe.de/ icsd.fiz-karlsruhe.de/] | [https://icsd.fiz-karlsruhe.de/ icsd.fiz-karlsruhe.de/] | ||
| − | Automatic login through EZproxy ([https://www.ub.uio.no/english/using/remote-access.html www.ub.uio.no/english/using/remote-access.html] | + | Automatic login through EZproxy ([https://www.ub.uio.no/english/using/remote-access.html www.ub.uio.no/english/using/remote-access.html]). |
===Materials project=== | ===Materials project=== | ||
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==Visualization== | ==Visualization== | ||
===VESTA=== | ===VESTA=== | ||
| − | [https://jp-minerals.org/vesta/en/ jp-minerals.org/vesta/en/] | + | [https://jp-minerals.org/vesta/en/ jp-minerals.org/vesta/en/] (Windows, macOS, Linux) |
| + | View periodic structures, charge densities and more. | ||
| + | Recommended settings for improved figures | ||
| + | |||
| + | Objects > Properties > Atoms/Bonds/Polyhedra | ||
| + | Shininess (%): 1 | ||
| + | |||
| + | View > Overall Appearance... | ||
| + | Ambient: 10 | ||
| + | Diffuse: 70 | ||
===Avogadro=== | ===Avogadro=== | ||
| + | [https://avogadro.cc avogadro.cc] (Windows, macOS, Linux) | ||
| + | |||
| + | View and edit molecular structures and optimize molecular geometry through molecular mechanics. | ||
| + | |||
| + | ===Diamond=== | ||
| + | [https://www.crystalimpact.com/diamond/ www.crystalimpact.com/diamond/] (Windows: Licence) | ||
| + | |||
| + | View and edit periodic and molecular structures. | ||
| + | |||
| + | ===VMD=== | ||
| + | [https://www.ks.uiuc.edu/Research/vmd/ www.ks.uiuc.edu/Research/vmd/] (Windows, macOS, Linux) | ||
| + | |||
| + | View and animate structures from molecular dynamics simulations. | ||
| + | |||
| + | ===P4vasp=== | ||
| + | [https://github.com/orest-d/p4vasp github.com/orest-d/p4vasp] (macOS, Linux) | ||
| + | |||
| + | Visualizing periodic structures, density of states and band structures. | ||
Revision as of 09:40, 27 September 2021
Contents
Software and resources
Structure and crystallography
ICSD database
Automatic login through EZproxy (www.ub.uio.no/english/using/remote-access.html).
Materials project
Contains structures optimized by DFT that can be downloaded in several formats including .cif or POSCAR. Choose 'Conventional Standard' CIF.
Login with a Google account (available with UiO username www.uio.no/english/services/it/store-collaborate/gsuite/).
International Tables for Crystallography
Complete overview of space-group symmetry and more.
Shannon Ionic Radii
R.D. Shannon, Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides, Acta Cryst. 1976 (A32) 751-767
Visualization
VESTA
jp-minerals.org/vesta/en/ (Windows, macOS, Linux)
View periodic structures, charge densities and more.
Recommended settings for improved figures
Objects > Properties > Atoms/Bonds/Polyhedra Shininess (%): 1 View > Overall Appearance... Ambient: 10 Diffuse: 70
Avogadro
avogadro.cc (Windows, macOS, Linux)
View and edit molecular structures and optimize molecular geometry through molecular mechanics.
Diamond
www.crystalimpact.com/diamond/ (Windows: Licence)
View and edit periodic and molecular structures.
VMD
www.ks.uiuc.edu/Research/vmd/ (Windows, macOS, Linux)
View and animate structures from molecular dynamics simulations.
P4vasp
github.com/orest-d/p4vasp (macOS, Linux)
Visualizing periodic structures, density of states and band structures.
