Things I've made
All software →
OCCQuantum chemistry and crystallography program and library. It's also what runs the wavefunction calculator here.C++ · Python · JS
CrystalExplorerCrystal structure analysis with Hirshfeld surfaces, interaction energies and more. Now open source.C++ · Qt
chmpyComputational chemistry in python: molecules, crystals, Hirshfeld surfaces and shape descriptors.Python
mlip.cpp
mlip.cpppre-alphaMLIP inference using ggml. Runs PET/uPET models for energies, forces and stresses.C++ · Python
Run it in your browser
Everything runs locally, nothing gets sent anywhere.
Wavefunction calculatorHF and DFT with OCC, plus orbitals, optimisations and frequenciesLAMMPS in the browserRun an input script, plot the thermo output, watch the trajectoryElastic tensor analysisPaste a 6×6 stiffness matrix and see how the moduli vary with direction
All tools →Interactive notes
Notes and toys, mostly for teaching and partly for my own amusement.
QuantumSchrödinger equation in 1DQuantumHydrogen orbitalsQuantumBands from molecular orbitalsCrystalsWulff constructionCrystalsX-ray diffractionSimulationMolecular dynamics
All notes →