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

Python Scipy 在用于一维函数插值的模块`*`scipy.interpolate`*`中包含一个类`*`interp1d()`*`。 * **x(array_data):** 一个实值一维数组。 * **y ...