Macs in Chemistry

Insanely Great Science

Scientific computing on Apple M1


We are just starting to see a few benchmarks on the new Apple M1 chip using scientific applications.

This blog post looks like it will be really interesting to follow.

Scientific computing on Apple M1, vol 1: ASE and GPAW.

In this post, which I expect will be the first in a series, I’ll share the code that got me running with a basic Python 3.9, scipy, and matplotlib environment. However, I immediately took it further, getting a working – and quite well-performing – installations of the Atomic Simulation Environment (ASE), used for building, manipulating and visualizing atomistic structure files, as well as a parallel installation of the density functional theory code GPAW.

Bottom line

not even having 10 high-performance Xeon cores in the iMac Pro instead of only 4 high-performance M1 cores in the MacBook Pro brought the two systems to parity: the M1 MacBook Pro handily wins this comparison.

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