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Caffeine
Buckyball
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ElemCo.jl Input
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Method:
HF
MP2
DCSD
CCSD(T)
CCSDT
DC-CCSDT
DF
AO Basis Set:
cc-pVDZ
cc-pVTZ
aug-cc-pVDZ
aug-cc-pVTZ
JKfit Basis:
Auto (Based on AO)
cc-pVDZ-jkfit
cc-pVTZ-jkfit
cc-pVQZ-jkfit
cc-pV5Z-jkfit
def2-universal-jkfit
MPfit Basis:
Auto (Based on AO)
cc-pVDZ-mpfit
cc-pVTZ-mpfit
cc-pVQZ-mpfit
aug-cc-pVDZ-mpfit
aug-cc-pVTZ-mpfit
aug-cc-pVQZ-mpfit
Charge:
Multiplicity:
Documentation →
Input Editor:
Note: Changes to parameters will update this editor. You can also edit directly.
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Calculation Output:
Julia calculation results will appear here.
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⚙️ User Preferences
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General
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ElemCo.jl
Application Behavior
Auto-load last molecule on startup
Automatically load the most recently opened molecule when the application starts
Remember window positions
Save and restore the positions of panels and windows
Show tooltips on hover
Display helpful tooltips when hovering over buttons and controls
File Handling
Confirm before overwriting files
Ask for confirmation before overwriting existing files
Default export format:
PNG Image
JPEG Image
XYZ Coordinates
MOL File
Default file format for exports
Export PNG with transparent background
Export PNG images with transparent background (JPEG always uses white background)
Molecular Display
Default display mode:
Ball & Stick
Wireframe
Spacefill
Default molecular representation when loading structures
Auto-spin molecules when loaded
Automatically start rotation animation for new molecules
Show atom labels by default
Display element symbols on atoms
JSmol Configuration
Background color:
Reset
Background color for the molecular viewer
Enable antialiasing
Smooth edges for better visual quality (may affect performance)
Default zoom level:
50%
75%
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125%
150%
Initial zoom level for loaded molecules
Performance
Enable hardware acceleration
Use GPU acceleration for better performance (restart required)
Render quality:
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Rendering quality vs performance tradeoff
Memory limit (MB):
Maximum memory usage for molecular structures
Developer Options
Enable debug mode
Show additional debug information in console
Detailed error logging
Log detailed error information for troubleshooting
Julia Configuration
Julia command:
Command or path to Julia executable (supports WSL)
Calculation timeout (min):
Maximum time to wait for calculations to complete
Default Calculation Settings
Default basis set:
cc-pVDZ
cc-pVTZ
aug-cc-pVDZ
aug-cc-pVTZ
Default basis set for new calculations
Default method:
HF
MP2
DCSD
CCSD(T)
Default calculation method
Use density fitting by default
Enable density fitting approximation for faster calculations
Output Settings
Auto-clear output on new calculation
Automatically clear previous output when starting new calculations
Auto-save calculation output
Automatically save calculation results to file
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