OCC
C++ · Python · JSA quantum chemistry and crystallography program and library, written in C++ with Python and JavaScript bindings. Still under active development, so expect things to move around.
Software
Things I've written, nearly all open source and nearly all for computational chemistry.
CrystalExplorer
C++ · QtCrystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies, energy frameworks and more. It's open source now (LGPL), and uses OCC under the hood.
chmpy
PythonA library for computational chemistry in python. Handles molecules, crystals, Hirshfeld and promolecule density isosurfaces, spherical harmonic shape descriptors and more.
mlip.cpp
mlip.cpp
pre-alphaC++ · PythonMLIP inference using ggml. Currently runs PET/uPET models (energies, forces, stresses), with Python bindings. Early days.
More projects
Smaller libraries, experiments and ports. Some are more polished than others.
kmcppKinetic Monte Carlo for crystal growth simulations.C++fix msevbMultistate empirical valence bond (MS-EVB) for LAMMPS, from our JCTC paper with Blake Armstrong. It lives in Blake's LAMMPS fork.C++steinhardt_f90Legendre polynomials, spherical harmonics, Wigner 3j symbols and Steinhardt order parameters in Fortran.FortransbfSimple binary format: a small dependency for quickly moving data between C, C++ and Fortran.Fortran · C++
Everything else is on GitHub →Built for the browser
The packages behind the tools on this site.
@peterspackman/occjsOCC in WebAssembly → Wavefunction calculator
lmpjsLAMMPS in WebAssembly → LAMMPS in the browser
selfies-jsA TypeScript port of SELFIES → Infinite molecules