Published August 31, 2022
| Version 1.0.0
Software
Open
qcscine/heron: Release 1.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Initial Features:
- Main Molecular Viewer
- Real-time calculations of energies and forces (using SCINE Sparrow)
- Haptic device support
- Real-time energy plot
- Basic molecular building/editing
- Isosurface plots of orbitals and densities
- Reaction Network Viewer
- Excerpt view of Aggregates and Reactions
- Basic filtering options based on reaction energies
- Navigation around a single centered Aggregate
- (Shortest) path searches based on Aggregate IDs
- Expansion tab for Aggregates (showing contained Structures)
- Expansion tab for Reactions (showing contained Elementary Steps)
- SVG export of all graph views
- SCINE Database Statistics
- Database content statistics
- Calculation status statistics
- Runtime histogram
- SCINE Database Browser
- Listing, searching and displaying of individual database entries
- Reaction and Elementary Steps
- Compounds and single-molecule Structures
- Flasks and multi-molecule complexes (also Structures)
- Listing, searching and displaying of individual database entries
Files
qcscine/heron-1.0.0.zip
Files
(356.6 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:490e4850fb422ddef1aa92c0ac214578
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356.6 kB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/heron/tree/1.0.0 (URL)