seto77 / ReciPro

# ReciPro *ReciPro* is a free and open-source GUI-based multipurpose crystallographic software that provides seamless access to functions to explore crystal databases, visualize crystal structures and goniometer settings, simulate diffraction patterns and high-resolution microscope images, and analyze diffraction data. These features are linked through a user-friendly GUI, and the results can be synchronously displayed almost in real time. *ReciPro* will assist a wide range of crystallographers (including beginners) using X-ray, electron and neutron diffraction crystallography and TEM. *ReciPro* has been continuously developed since 2002 and has been downloaded >10,000 times since its release on GitHub (Mar 2020). It is already in use by hundreds of users in more than a dozen laboratories at universities and companies. ***See also Wiki to learn how to use!*** Various simulations being performed in real time (sample: SrTiO3) Authors *ReciPro* is developed by Seto Y. (Osaka Metropolitan University, Japan) and Ohtsuka M. (Nagoya University, Japan). The functions and algorithms are presented in the paper. If you use this software to write an academic paper, please cite the following reference: • Seto, Y. & Ohtsuka, M. (2022). *J. Appl. Cryst.* **55**, 397-410, doi: 10.1107/S1600576722000139. *** Install • Access https://github.com/seto77/ReciPro/releases/latest, download *ReciProSetup.msi*, and execute it. • *ReciPro* runs on Windows OS with ***.Net Desktop Runtime 10.0*** (NOT ***.Net Runtime 10.0***), which can be installed from here. • *ReciPro* is distributed under the **MIT license** (free for anyone to use, modify, and redistribute). Note on Windows Security Warnings (260320Ch) • Please download *ReciPro* only from the official GitHub Releases page: https://github.com/seto77/ReciPro/releases/latest • On some Windows systems, Microsoft Defender SmartScreen or Smart App Control may display a warning before the installer is executed. This may happen for newly built or narrowly distributed research software, and the warning itself does not necessarily mean that the installer is malicious. • If you would like to verify the downloaded installer yourself, you can calculate its SHA256 hash in PowerShell: • For an additional check, you may also scan the installer with a multi-engine service such as VirusTotal. Manual • English (PDF) : https://raw.githubusercontent.com/seto77/ReciPro/master/ReciPro/doc/ReciProManual(en).pdf • Japanese version : https://yseto.net/soft/recipro • Japanese (PDF) : https://raw.githubusercontent.com/seto77/ReciPro/master/ReciPro/doc/ReciProManual(ja).pdf *** Main Features Crystal Database • **AMCSD** (American Mineralogist Crystal Structure Database): Over 21,000 crystal structures are built-in and available immediately after installation. • The database is highly compressed (~5 MB) and included in the installation file, so it is available in offline environments. • Users can search for crystals by name, chemical composition, lattice parameters, density, symmetry, and contained elements. • Reference: Downs & Hall-Wallace, 2003, *American Mineralogist* **88**, 247-250 • **COD** (Crystallography Open Database): ~525,000 crystal structures including organic crystals are also available. • Downloaded automatically on first use (~880 MB), then available offline. • Import/export CIF and AMC format files. Crystallographic Calculations • 530 space-group notations are supported: 230 standard ITA settings + 300 non-standard axis settings. • General conditions (extinction rules), Wyckoff positions, multiplicities of all space groups. • Geometrical calculation of periodicity and/or angle between planes and/or axes. • Generation of equivalent atomic positions. • Easy conversion between non-standard axis settings (e.g. *Pbnm* to *Pnma*) and origin shifts. Atomic Properties • Characteristic X-ray wavelength/energy for 1 H to 98 Cf. • Atomic scattering factors for X-ray, electron and neutron. Structure Viewer • 3D crystal structure visualization using OpenGL (GLSL) architecture. • Renders atoms, bonds, coordination polyhedra, unit cells, lattice planes, boundary surfaces, and legend labels. • Even complex crystal structures containing tens of thousands of atoms can be drawn smoothly in real time. • Default atom drawing colors and sizes are compatible with VESTA. • Drawing range can be specified by unit cell multiples or by crystal plane indices and distance from center. • Arbitrary crystal habits can be represented by coloring boundary planes. • Any lattice planes can be displayed, helping beginners understand the concept of lattice planes in diffraction phenomena. • Rotation, movement, and zoom are freely controlled with mouse operations. • Clicking an atom shows distances and bond angles to neighboring atoms. • The rotation state is immediately reflected in other functional windows (stereonet, diffraction simulator, etc.). • Built-in video encoder (ffmpeg) can generate rotation animation videos for presentations. Stereonet • Plots crystal planes and crystal axes on a stereographic projection. • Both equal-angle (Wulff net) and equal-area (Schmidt net) projections are supported, with lines of latitude and longitude. • Indices can be specified by numerical range or specific values. • Great circles can be displayed by specifying zone axes. • Drawing objects can be saved or copied in vector format for later editing without losing resolution. • 3D visualization of stereographic projection geometry for educational purposes. Diffraction Simulator • Simulates single-crystal diffraction patterns for X-ray, electron, and neutron sources. • Kinetic energy of incident beams can be freely configured. • Characteristic X-ray energies from 1 H to 98 Cf are built-in. • Plotting range specified by image resolution (pixel size) and camera length. • Tilted detector geometries are also supported. • Overlay of experimentally acquired images is supported. • Crystal rotation (diffraction c…