The scikit-learn-native foundation package for chemometrics 🧪 🤖

AI for Chemical Spectra

Browser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAssembly, validated against PySCF 2.11.0 across 108 systems with sub-microhartree accuracy.

Supporting information files for 'Orthovanadate-Induced Ion Pairing Enhances Carbonate/Bicarbonate...' doi:

DFT-based computational spectroscopy workflows for IR, Raman, and UV-Vis analysis using VASP, phonopy, dielectric tensor calculations, and Python post-processing.

Parse Fermi resonances and IR intensities from ORCA VPT2 output files

Interactive IR spectroscopy band map for CO₂ hydrogenation: Explore vibrational mode assignments, references, and band data with a Svelte/Observable Plot frontend.

Plot optical spectra from ORCA output files (TD-DFT, IR, Raman, VPT2, ESD), and experimental data.

This repository contains programs written in Python 3.7 which were used to visualize and find trends in the H-NMR and FTIR spectra of canola oil, palm oil, and their mixtures. This was used for an experiment for CHEM 133.02 LAB.