crystmatch 2.0.0

Enumerating and analyzing crystal-structure matches for solid-solid phase transitions.

Crystmatch

Introduction

A solid-solid phase transition establishes an atom-to-atom correspondence between the initial and final crystal structures $\mathcal A$ and $\mathcal B$. Such correspondence is called a crystal-structure match (CSM). A CSM can be described by a pair of POSCAR files, which specifies how the lattice deforms from $\mathcal A$ to $\mathcal B$ and the correspondence between atoms in a supercell of $\mathcal A$ and those in $\mathcal B$.

The main functions of crystmatch are as follows:

• Enumeration:

  • Provide a complete list of representative CSMs between $\mathcal A$ and $\mathcal B$, with user-specified upper bounds on the multiplicity and strain.
  • Provide a complete list of CSMs with user-specified upper bounds on the multiplicity, strain, and shuffle distance.

• Analysis:

  • Read a CSM from a pair of POSCAR files, and save CSMs in the same format.
  • Calculate the root-mean-squared strain (RMSS), estimated strain energy density, and shuffle distance (RMSD) for each CSM.
  • Benchmark each CSM by its deviation angle from a given orientation relationship.
  • Visualize the distribution of strain, shuffle distance, and multiplicity of CSMs in a 2D scatter plot.
  • Visualize a CSM in a 3D interactive plot.

Congruent CSMs (those differ only by a space-group transformation) are identified and excluded from the enumeration using the Spglib library by Atsushi Togo et al.

Installation

Make sure you have Python 3.9 or later installed. You can check it by running:

python3 --version

To install the latest version of crystmatch, run:

pip3 install --upgrade numpy scipy spglib numba matplotlib
pip3 install --upgrade crystmatch

Check whether crystmatch is successfully installed:

crystmatch --version

How to cite

If you use crystmatch in your research, please cite one of the following paper:

• Crystal-Structure Matches in Solid-Solid Phase Transitions

  Physical Review Letters 132, 086101 (2024)

  @article{wang2024crystal,
      title={Crystal-Structure Matches in Solid-Solid Phase Transitions},
      author={Wang, Fang-Cheng and Ye, Qi-Jun and Zhu, Yu-Cheng and Li, Xin-Zheng},
      journal={Phys. Rev. Lett.},
      volume={132},
      number={8},
      pages={086101},
      year={2024},
      publisher={APS},
      doi={10.1103/PhysRevLett.132.086101}
  }
  

• Classification and Enumeration of Solid-Solid Phase Transition Mechanisms

  Under review (2025)

  @article{wang2025classification,
      title={Classification and Enumeration of Solid-Solid Phase Transition Mechanisms},
      author={Wang, Fang-Cheng and Ye, Qi-Jun and Zhu, Yu-Cheng and Li, Xin-Zheng},
      journal={arXiv:2506.05105},
      year={2025},
      doi={10.48550/arXiv.2506.05105}
  }
  

Usage

crystmatch can be used both as a command-line tool and as a Python module; see the documentation for details.