Lightweight but caffeinated Python implementation of computational methods for construction of high-entropy disordered rocksalt cathode materials.
SROS is an efficiently short-range ordering based swapping (SROS) method to construct a HE-DRX model by combining density functional theory (DFT) calculations and Monte Carlo (MC) simulations. Specifically, SROS is a fast and efficient modeling approach to construct specific SRO in DRX structures.
SROS currently includes the following functionality:
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Special quasi-random structure generation based on either correlation vectors or cluster interaction vectors.
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Solving the site percolation problem of percolation theory for a given set of percolation rules. These rules can be quite complex and reflect the physical interactions of the percolating species with other atomic species in the structure.
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Constructing a rational first-nearest-neighbor (1NN) coordination environment, quantified by the Warren–Cowley SRO parameter αFLi.
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Constructing a rational second-nearest-neighbor (2NN) coordination environment, quantified by the Warren–Cowley SRO parameter αLiLi.
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Achieving a more thermodynamically stable configuration by lowering the Coulomb electrostatic interaction energy, which is calculated using the Ewald Summation method.
SROS is built on top of pymatgen so any pre/post structure analysis can be done seamlessly using the various functionality supported there.
From source:
Clone the repository. The latest tag in the main branch is the stable version of the
code. The main branch has the newest tested features, but may have more
lingering bugs. From the top level directory
pip install .
The only known installation issue
is building pymatgen dependencies. If running pip install . fails, try
installing pymatgen with conda first:
conda install -c conda-forge pymatgen
If you use SROS in your research, please give the repo a star ⭐
We welcome all your contributions with open arms! Please fork and pull request any contributions.