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Results tagged with materials-design
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user 2225
For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.
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High throughput tool to quantify the similarity of crystal structures?
Not sure what your input files are, but there's a technique based on spherical harmonics that is relevant described here: High Throughput Profiling of Molecular Shapes in Crystals https://doi.org/10.1 …
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