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Quantum chemistry

A differentiable electronic-structure engine in early development, and a self-study course in quantum chemistry

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Quantum chemistry

datasheet // quantum-chemistry

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Where it stands

Early stage. The engine, qchem 0.0.1, is aimed at a JAX-native, GPU-resident, end-to-end differentiable electronic-structure code. Status from the project notes of 2026-09-07:

  • Built: numeric foundation (precision, device handling, linear algebra, fixed-point solvers), core (molecule, basis, units), and one- and two-electron integrals through a vendored libcint 6.1.3 exposed as a differentiable JAX primitive.
  • Kinetics layer: an engine interface with an analytic Müller-Brown surrogate engine and a GFN2-xTB engine that calls the external xtb program (geometry optimisation through geomeTRIC). The native engine is a stub.
  • Gates passed: Gate 0 (numeric foundation) and Gate 1A (integrals, checked against PySCF as an oracle in the tests; 115 tests in that gate).
  • Tests: full suite 177 passed, 5 skipped.
  • Empty placeholder modules: scf, dft, mp, cc, mcscf, response, derivatives, hess, properties, dispersion, solvation, io.

Not built yet: SCF, DFT, MP, CC and a native geometry optimizer. Nothing on this page is a result of the engine; the figures are from a 14-session self-study course in quantum chemistry.

Course figure: H₂ energy curve, full CI against RHF, UHF, harmonic and Morse models Explain Quantum chemistry
Course figure: H + H₂ potential-energy surface with the saddle point Explain Quantum chemistry
Course figure: energy profile along the H + H₂ reaction coordinate Explain Quantum chemistry
Course figure: angular shapes of s and p orbitals Explain Quantum chemistry
Course figure: overlap matrix of malonaldehyde in STO-3G Explain Quantum chemistry
Course figure: model rate against temperature for three assumed barriers Explain Quantum chemistry
Course figure: a sampled MMFF94 conformer of 2,4-nonanedione in two projections Explain Quantum chemistry
Course figure: Coulomb and exchange integrals in a two-orbital basis Explain Quantum chemistry

How to recreate this plot

Watch

A short screen capture of the Math Visualization Studio. Each step is captioned in the clip.

Steps

  1. Open the controls panel
  2. Choose the example: H + H2 on a potential-energy surface
  3. Press Play
  4. Raise the LEPS Sato parameter to 0.3
  5. Press Re-run
Open the scene in the StudioRead the explanation

Code and PDF notes

Free of cost. I approve each request and reply by email.

To request the files, email me at and mention the item id. project-quantum-chemistry