Macs in Chemistry

Insanely Great Science

Molecule editor

iRASPA: GPU-accelerated visualisation software for materials scientists


Just came across this application and I thought it would be worth flagging, iRASPA is a GPU-accelerated visualization package aimed at material science. Molecular Simulation Journal. 44 (8): 653–676 DOI


iRASPA is a visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA is exclusively for macOS and as such can leverage the latest visualization technologies with stunning performance. iRASPA extensively utilizes GPU computing. For example, void-fractions and surface areas can be computed in a fraction of a second for small/medium structures and in a few seconds for very large unit cells. It can handle large structures (hundreds of thousands of atoms), including ambient occlusion, with high frame rates.

Via iCloud, iRASPA has access to the CoRE Metal-Organic Frameworks database containing 4764 structures and 2932 structures enhance with atomic charges. All the structures can be screened (in real-time) using user-defined predicates. The cloud structures can be queried for surface areas, void fraction, and other pore structure properties.

iRaspa is written in Swift.


Resuts from Avogadro Survey


The results of the Avogadro 2018 Community Survey are now in.

Avogadro is an advanced 3D molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

The results are well worth browsing though but here are a few things I've picked out

  • The most common way people hear about Avogadro by word of mouth.
  • Most people install downloaded binaries
  • Many users can code, mainly Python
  • Most tasks performed centre around initial molecule building and editing


You can download from sourceforge here