MoloVol

Latest version for Windows – v1.2.0

Changes since v1.0.0

Added

  • Added full support for charged atoms in structures, along with default ionic radii for common ions.
  • Added a renderer window that displays the molecule and surfaces after calculation.

Improved

  • 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

  • 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.

Installation

The installer should lead you through the installation process. If you plan on using MoloVol through the command line, we recommend to add it to the PATH during the setup.

Depending on the Windows version and the security settings, a security warning may appear because MoloVol does not have a registered certificate (they are expensive). You may proceed safely (unless you obtained the program from another source than here).

Previous versions were distributed as zip files. To install, 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.