Overview
ReciPro is software that performs various crystallographic calculations from crystal structure information, renders crystal structures and stereonets, and simulates and analyzes electron/X-ray diffraction and high-resolution (S)TEM images.
The source code is available at github.com/seto77/ReciPro. Please send your feedback and requests via email (seto.y@omu.ac.jp) or GitHub Issues (github.com/seto77/ReciPro/issues).
Installation
Please access the following page, download the latest version of ReciProSetup.msi, and run it.
github.com/seto77/ReciPro/releases/latest
If you see a warning saying “Windows protected your PC”, click “More info” and then click the Run button.
Note that ReciPro requires the .NET Desktop Runtime library. If the library is not installed, a message will appear on the first run prompting you to install it; please follow the instructions.
Manual
The manual is primarily published on this website. Please refer to the following pages.
- 1. Main Window
- 2. Goniometer
- 3. Crystal Structure Viewer
- 4. Stereonet
- 5. Diffraction Simulator
- 6. EBSD Simulator
- 7. HRTEM/STEM Simulator
- 8. Spot ID v1
- 9. Spot ID v2
- A.1. Coordinate System Definition
- Tutorial
Some features of ReciPro are shared with other software I have developed. Please also refer to the Common Components page in addition to the above.
The same content is also uploaded to GitHub (Manual (Japanese) Manual (English)). Also, usage instructions are explained with videos at github.com/seto77/ReciPro/wiki, so please refer to those as well.
Features of ReciPro
ReciPro is software with the following features.
Space Groups and Atomic Information
ReciPro has a built-in space group database, and in addition to the 230 space groups included in International Tables for Crystallography Volume A, symmetry elements, Wyckoff positions, and systematic absences for a subset of 530 space groups (Hall symbols) considering axis transformations are available. ReciPro also has built-in information about valences, radii, characteristic X-ray energies, and isotope ratios for elements from atomic number 1 (H) to 98 (Cf). Parameters necessary for approximate calculations of atomic scattering factors for X-rays and electrons, as well as parameters for neutron scattering lengths, are also built in.
Crystal List and Database
In its default state, ReciPro can handle a crystal list containing dozens of major crystal structures. There is no need to create a file for each crystal and open many windows. ReciPro also has a built-in database (AMCSD) containing over 20,000 crystal structures, which can be easily searched and added to the crystal list.
Flexible Crystal Orientation Settings
In ReciPro, the crystal orientation can be set by zone axis indices or crystal plane indices, or rotated to any orientation with the mouse. The crystal rotation state is synchronously used across the crystal structure, stereonet, and single-crystal diffraction simulations.
Diffraction Simulation
ReciPro can perform diffraction simulations for various optical systems using X-ray, electron, and neutron sources. For X-rays, it supports simulations of monochromatic X-ray transmission optics, precession camera, and back-reflection Laue camera. For electrons, it supports selected area electron diffraction (SAED), precession electron diffraction (PED), and convergent beam electron diffraction (CBED) simulations. For neutrons, only transmission optics are supported. For X-ray and neutron diffraction simulations, intensity calculations based on kinematical approximation are supported. For electron diffraction simulations, intensity calculations based on dynamical diffraction theory (Bloch wave method) are supported.
License
This software is distributed under the MIT License. In short, anyone can freely use this software at no cost, provided the following conditions are accepted.
- You are free to copy, distribute, modify, distribute modified versions, use commercially, sell, or use this software for any purpose.
- When redistributing, please include the copyright of this software and the full text of this license in the source code or in a separate license file bundled with the source code.
- This software comes with no warranty. Even if any problems arise from using this software, the author assumes no responsibility.
Recommended System Requirements
Some features of ReciPro require significant computational resources. To improve speed, multithreading and GPU utilization are employed wherever possible. For comfortable use, a computer with the following specifications or higher is recommended.
- Windows 11
- 16 GB or more of RAM
- CPU with 8 or more cores (especially for dynamical electron diffraction calculations)
- Dedicated GPU supporting OpenGL 1.3 (especially when using the Structure Viewer)
References
The computational algorithms of ReciPro are described in detail in the following publication. If you publish an academic paper using ReciPro, please cite it.
Seto, Y. & Ohtsuka, M. (2022). J. Appl. Cryst. 55, https://doi.org/10.1107/S1600576722000139.