libcasm-mapping

The libcasm-mapping package is the CASM structure mapping module. This includes:

• Methods for searching for low-cost lattice, atom, and structure mappings, taking into account symmetry, based on the approach described in the paper Thomas, Natarajan, and Van der Ven, npj Computational Materials, 7 (2021), 164.

• Methods for generating interpolated structures based on mapping results

• Methods for generating symmetrically equivalent mappings

• Data structures and methods for creating custom mapping searches

About CASM

The libcasm-global package is part of the CASM open source software package, which is designed to perform first-principles statistical mechanical studies of multi-component crystalline solids.

CASM is developed by the Van der Ven group, originally at the University of Michigan and currently at the University of California Santa Barbara.

For more information, see the CASM homepage.

License

GNU Lesser General Public License (LGPL). Please see the LICENSE file available on GitHub.

Documentation

• Installation
  • Install from PyPI
  • Install from source
  • For contributors
• Usage
  • Example 1: A perfect mapping, no symmetry information provided
  • Example 2: A perfect mapping, with symmetry information provided
  • Example 3: Mapping an HCP structure to a BCC prim
  • Example 4: Interpolating between an HCP structure and the BCC prim
• Reference
  • libcasm.mapping
• Bibliography

libcasm-mapping is available on GitHub.