Constructing interpolation paths between molecular geometries to obtain reaction path. Traditional interpolation methods encounter difficulty when it comes to redundant internal coordinate spaces, ...

New time-based Polars expression in town! 💡 Expr.interpolate_by: linearly interpolate one column based on another one Need to do it over multiple groups? Just combine with `over`! 🗣 Been talking ...

Simply run the code, and there are some tests included. Calculating the yields based on the bond: Give the necessary parameters with the same structure given in the first part (initial parameters) ...