An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation
Simple (and slow) 1e, 2e, 3e and 4e integral package for Gaussian basis functions
Package to parse Basis Sets from Basis Set Exchange API
This is a web application/ onilne tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.
I developed a function to perform regularized linear and Gaussian basis functions for regression. Some dataset from the UCI machine learning repository were used to validate the function.
Gaussian function basis regression overfitting location prediction
An attempt at building a Linear LETOR system.
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