Ryotaro's solusions
My softwares are shared under the terms of the MIT Lisence for transparent and honest interactions with you. MARICI, especially the binary distribution with the graphic user interface, will give you the kind introduction for mathematical crystal chemistry.
MARICI
MARICI implements the algorithm derived from mathematical crystal chemistry which formulates the empirical rules of inorganic structural chemistry by generalized disjunctive programming (GDP) for crystal structure prediction. One of the outstanding features of this theory is its simplicity. GDP is one of the specific forms of mixed-integer nonlinear programming, where all the integer variables are only used for indicating whether certain constraints on real variables are enforced. GDP is exactly suitable for the governing equation to design prototypes of crystals as optimal solutions, because the equation is written by a typical form of GDP. Accordingly, we have only to introduce a minimal number of constants, variables, and constraint equations. The simpleness also makes a practical usability to design crystal structures; the input parameters to design crystal structures are only the atomic radii and feasible coordination numbers of each atom. Since the solution method is also simple, computational cost for crystal structure prediction is very small. Feel free to try MARICI which I believe it is easy to use.
CifApiClient (2025.0.0)
Inorganic Crystal Structure Database (ICSD) and Materials Project support the API to download CIF files. I distribute the softwares with graphic user interface to download CIF files from these APIs. I guess that this software only works in Windows PC. The installation is very simple, just download the .7z file for the binary distribution and expand it. After that, click "*/CifApiClient.exe" to launch the software. (If the Message box is launched to inform the necessity of ".NET 9" from Microsoft, please feel free to download since the data size is not so large. ".NET 9" is the universal platform to execute a software.) Following the instruction of the graphic user interface, you can easily download CIF files. Note that downloading all the CIF files from ICSD is very time consuming (it may spends more than one day), and I do not know what is the maximum number of collection code. The source code is also distributed through git account.
| Platform | Files |
|---|---|
| Windows source for Visual Studio 2022 | Source-for-visual-studio |
| Platform | Files |
|---|---|
| Windows x64 exefile with GUI. | CifApiClient-with-GUI |