Description
Single-crystal structure refinement with SHELXL means a command line and a .ins text file: mistype a restraint or transpose an atom number and you find out only after the run, by reading residuals in the .lst file, then edit and run again. What the structure actually looks like, and which atom is out of place, you have to imagine. ShelXle closes that loop — a .ins text editor on the left, a live 3D structure view on the right — so changing an instruction updates the model without switching tools.
It is a front end built specifically for SHELXL rather than a general modeling package. The editor understands SHELXL's instruction syntax and highlights it, and the structure view lets you click an atom to change its element, add or remove hydrogens and apply restraints, with the edits written back into the .ins file. Difference electron density can be overlaid on the structure, so unassigned residual density is visible instead of inferred from numbers. Free, on Windows, macOS and Linux.
Linked editor and structure view: a syntax-highlighted .ins editor beside a 3D structure view, both pointed at the same model, so editing instructions and seeing the result do not need two programs.
Click atoms to act on them: selecting an atom in the view lets you change its element, add or delete hydrogens and apply restraints and constraints, with the corresponding instruction written back to the file.
Difference density maps: Fo-Fc difference density is drawn as isosurfaces over the structure, showing exactly where residual peaks sit when judging a missing atom or a wrong assignment.
SHELXL syntax help: the editor knows SHELXL keywords and parameter formats and flags misspelled instructions or wrong argument counts before a run instead of after.
Run refinement in place: SHELXL can be launched from the interface and its results read back, with residual factors and warnings shown, making edit-refine-inspect a single loop.
Disorder handling: dedicated helpers for occupational disorder make splitting positions and setting occupancies and related restraints more direct than writing the instructions by hand.
Figures and reports: structure images suitable for publication can be produced, alongside refinement output for write-ups.
Free and cross-platform: Windows, macOS and Linux builds, free for academic use, working alongside the SHELX family of programs.
It is a front end built specifically for SHELXL rather than a general modeling package. The editor understands SHELXL's instruction syntax and highlights it, and the structure view lets you click an atom to change its element, add or remove hydrogens and apply restraints, with the edits written back into the .ins file. Difference electron density can be overlaid on the structure, so unassigned residual density is visible instead of inferred from numbers. Free, on Windows, macOS and Linux.
Features
Linked editor and structure view: a syntax-highlighted .ins editor beside a 3D structure view, both pointed at the same model, so editing instructions and seeing the result do not need two programs.
Click atoms to act on them: selecting an atom in the view lets you change its element, add or delete hydrogens and apply restraints and constraints, with the corresponding instruction written back to the file.
Difference density maps: Fo-Fc difference density is drawn as isosurfaces over the structure, showing exactly where residual peaks sit when judging a missing atom or a wrong assignment.
SHELXL syntax help: the editor knows SHELXL keywords and parameter formats and flags misspelled instructions or wrong argument counts before a run instead of after.
Run refinement in place: SHELXL can be launched from the interface and its results read back, with residual factors and warnings shown, making edit-refine-inspect a single loop.
Disorder handling: dedicated helpers for occupational disorder make splitting positions and setting occupancies and related restraints more direct than writing the instructions by hand.
Figures and reports: structure images suitable for publication can be produced, alongside refinement output for write-ups.
Free and cross-platform: Windows, macOS and Linux builds, free for academic use, working alongside the SHELX family of programs.
