UNEX is a program environment for investigation of molecular structure. It has been created by the Vishnevskiy Group. In this project we develop new and existing experimental methods and combine them to increase accuracy and precision of results. At the current stage the full support for the gas electron diffraction (GED) method is provided, from the calibration of instruments and data reduction to the refinement of molecular structure. Additionally, rotational constants can be used solely or in combination with GED data for determination of molecular geometry. See the manual and tutorial for details.
April 14, 2025
A new major version 2.0 of UNEX is released with lots of improvements! Note, in this update the input and output formats have been significantly changed. For consistency, many commands and keywords have also been harmonized and renamed. All details are in the manual. Also in this version appeared a tutorial, which can be useful as a starting point in UNEX mastering.
Development activity
2025-06-24: Code cleanups 2025-06-13: Improved MOLXYZ:CALC for linear case 2025-06-13: MOLXYZ:CALC implemented the case of linear molecules 2025-06-12: Improved MOLXYZ:CALC 2025-06-11: Added infos for development 2025-06-11: Code cleanup and added tests 2025-06-11: Adjusted naming for parameters in ED std processing output 2025-06-11: UIntPlot: fixed recognition of rbgr data type 2025-06-10: Implemented fitting of determined OD calibration to line 2025-06-09: Started implementation of CALC mode for MOLXYZ
