Our Software

New science only has impact when it can be used, so creating user-friendly software is how we innovate.

Used to invent something new; used to explore something different; used to change the way we think about the world around us.

Here in the Molecular & Materials Modelling laboratory we are turning our research into user friendly software to enable computational chemistry, physics, materials and nanoscience cross the globe.

 

CMQMC (CSIRO Molecular Quantum Monte Carlo) – A powerful, easy-to-use software package for performing electronic-structure calculations. CMQMC is the next generation in accurate and scalable quantum chemical methods.

SNAP (Simulated Nanoparticle Assembly with Proto-particles) – A course grained Molecular Dynamics (MD) package which simulates nanoparticle aggregation by approximating an atomistic nanoparticle with a course grained surface mesh.  This approach greatly reduces the computational cost of simulations of collections of nanoparticles, and allows for the study of the global structure and properties of large inhomogeneous networks and aggregates.

NCPac (Network Characterization Package) – A host of routines which analyse dynamic atomic coordinate files calculating many properties including surface areas, packing type characterization, surface and bulk coordinations, radial and bond angle distribution functions, ordering parameters such as q6 and Lindemann Index, pre-crystallization ordering via spherical harmonic q6 bonds, signature cells characterization, ring size statistics, and much more.

PorosityPlus – A Monte Carlo based post-simulation analysis code to calculate the porosity, geometric pore size distribution and surface area of porous atomic networks using a monatomic probe. Ideal for modelling gas accessibility for the likes of Argon or Helium.

HRMC (Hybrid Reverse Monte Carlo) – An atomistic Monte Carlo modelling code that trials atomic configurations, while fitting experimentally motivated constraints and simultaneously minimizing the energy using some empirical interatomic potentials.  Ideal for recovering atomistic models consistent with both experimental data and theoretical chemistry.