Simplex

A python package that implements the geometric object of a simplex.

Usage

Here is an example on how to get the mapping from barycentric coordinates (concentrations) to cartesian coordinates (coords) for a n_dim = 2 for motifs with 12 atoms in their first coordination shell. generators return the unique set of concentration of the sorted possible concentrations, count is their multiplicities. This example can be found in the examples/ folder.

import simplex as sp 

triangle = sp.Simplex(n_dim=2, edge_length=1, nneigh=12)
concentrations, coords = triangle.get_mapping()
generators, counts = triangle.get_generators(concentrations)

Installation

For a standalone Python package or Conda environment, please use:

pip install --user simplex

If you want to install the lastest git commit, please replace simplex by git+https://github.com/killiansheriff/simplex.git.

Contact

If any questions, feel free to contact me (ksheriff at mit dot edu).

References & Citing

If you use this repository in your work, please cite:

@article{TOBEUPDATED,
  title={TOBEUPDATED},
  author={Sheriff, Killian and Cao, Yifan and Freitas, Rodrigo},
  journal={arXiv preprint TOBEUPDATED},
  year={2024}
}