Add initial examples#1
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Hi, the bug I noticed was that points in the parity plots for S24 are given the wrong labels The following XYZ (found at NOTE: I save it as csv because GitHub won't let me upload xyz, change the file extension if you want. The point with label C48H24O26Zn8-H2 has very different energy. I fixed this on my branch by changing the |
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I have not confirmed this fix for S24, but I did for the branch I made, which copied this code, maybe the function should be moved into another file without the global variable dependence. |
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Adds example benchmarks for OC157 and Li diffusion barriers (NEB).
To do: