The scikit-learn-native foundation package for chemometrics 🧪 🤖
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:
Plot optical spectra from ORCA output files (TD-DFT, IR, Raman, VPT2, ESD), and experimental data.
DFT-based computational spectroscopy workflows for IR, Raman, and UV-Vis analysis using VASP, phonopy, dielectric tensor calculations, and Python post-processing.
Interactive IR spectroscopy band map for CO₂ hydrogenation: Explore vibrational mode assignments, references, and band data with a Svelte/Observable Plot frontend.
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.
Parse Fermi resonances and IR intensities from ORCA VPT2 output files
BandAtlas — browser atlas of small-molecule UV–Vis, IR, Raman, teaching 1H/13C NMR, and MS (structures, provenance, export). By Nikshay Bisht.
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