Published May 27, 2025
| Version 2025.5.27
Software
Open
SEAMM: Simulation Environment for Atomistic and Molecular Modeling
Authors/Creators
- 1. Molecular Sciences Software Institute
Description
- When storing e.g. diffusivity results in a table, the diffusion constants are keyed by the SMILES of the component. If it is a pure fluid with only one component, this enhancement allows using a column name with the SMILES key, which is useful if running a number of different fluids. Otherwise each has unique columns including the SMILES in the column name.
Notes
Funding: NSF OAC-1547580 and CHE-2136142
Files
molssi-seamm/seamm-2025.5.27.zip
Files
(549.1 kB)
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md5:0adde92b27919efda79e255c67da02b9
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Additional details
Related works
- Is supplement to
- Software: https://github.com/molssi-seamm/seamm/tree/2025.5.27 (URL)
Software
- Repository URL
- https://github.com/molssi-seamm/seamm