The webpage is to precheck USPEX MOL_1 files.
Users are always recommended to check the MOL_* file before running USPEX (310/311) calculation.
It checks the following items:
(1) The number of atoms and columns must be consistent;
(2) The topological table must be logical. For the i-th atom, the values must be between 0 and i;
(3) Zmatrix information is calculated according to the topological table. Please DO CHECK the bond lengths and angles and make sure they are defined by a 'real covalent bond';
(4) If you study flexible molecules, you need to modify the last column manually.
If you meet any problem, please send the input to Qiang Zhu.
Qiang Zhu (main code),
Maksim Rakitin (web interface)