Latest version – v1.1.1
Version for Windows.
Changes since v1.0.0
- Added full support for charged atoms in structures, along with default ionic radii for common ions.
- The error message that occurs when an incomplete list of input arguments are provided in the CLI is now more descriptive.
- Chemical formulas no longer contain the subscript “1” when an atom only occurs once.
- The molecular volume is now also displayed in the results summary.
- Reports now include information to find results relevant to porous materials and cavities in cage compounds.
- Enabled link time optimisation which reduces calculation time by at least 30 %.
- Fixed an issue where the application would crash, when an invalid elements file was provided while attempting to load a structure file.
- Fixed an issue where some atoms were rarely counted twice inside unit cells, thus generating the wrong chemical formula.
Previous versions can be downloaded in the Releases Section
of our GitHub page.
The app is usable directly after download. The executable file along with all necessary resources are packed
together in a zip file. Simply extract the files in the desired installation location and make sure that
MoloVol.exe and the “inputfile” folder stay in the same location. To run, simply execute MoloVol.exe.
Depending on the Windows version and the security settings, a security warning may appear because MoloVol
does not have a registered certificat (they are costly). You may proceed safely (unless you obtained the
program from another source than here).