Back on January 4,th 2000, my life changed significantly. I had just returned from a post-doc and was starting my first job in industry at a company called Molecular Simulations Inc. in Cambridge, UK. I joined as a training coordinator for materials science, primarily focused on our Cerius2 products. By the end of that first month, I had suffered my first jet lag- courtesy of a Materials Science Business Unit meeting in the USA, amongst other exciting experiences.
Whilst there, I kept on hearing whispers about a new product – a solution for materials modelling on Windows supporting servers on Windows and Linux. This sounded pretty amazing to someone who was used to running their modeling software on Silicon Graphics workstations. Roll on a few months and I was in Florida, helping to install Materials Studio 1.0 Beta on training laptops, memorably patching all the machines with software downloaded from a 56K modem connection a few hours before the training started. And then came June 2000 and Materials Studio 1.0 was released in its big cube box!
Although the development had been going on for a few years before I joined, it was definitely a momentous occasion. Focused on crystallization and polymer tools, it included the Reflex, Discover and Amorphous Cell modules in its first incarnation – I could optimize a polymer on my laptop! Although this may seem normal, now, it was pretty revolutionary to be able to build polymers on my Windows laptop, visualize them with high-res graphics, and simply connect to another machine and launch a job. Even better, I could copy and paste images straight into a word processor or presentation tool!
The Evolution of Materials Studio
Over the next few years, Materials Studio expanded in its capabilities, adding DFT, semi-empirical and mesoscale modules. The Icons changed, the Modules explorer disappeared and was replaced by a toolbar, but throughout it all, our focus remained on delivering science that enabled our customers to build better materials. I also changed roles, first becoming a Product Specialist, creating the first set of Materials Studio tutorials (still very proud!) and then moved into Pre-sales (or technical sales) for a few years.
In 2004, I returned to Product Management for Materials Studio and proclaimed that the new Study Table document was a revolution in modeling – enabling high-throughput optimization of structures – and the addition of QSAR (or machine learning for materials) to Materials Studio.
Over the next ten years, Materials Studio continued to grow, MaterialsScript was added to further support greater automation and customization, it was included in Pipeline Pilot as the Materials Studio Collection and many new modules were introduced through the Nanotechnology consortium.
Changing Roles, Constant Innovation
Towards the late 2010’s, I transitioned into onto a different role but James Wescott took over the PM role and am very pleased to see the continued expansion of Materials Studio. Tools like FlexTS for flexible transition state searching expand the chemistry and of course the new MACE Learned Potentials – using machine learning to get the accuracy of quantum mechanics simulations at a fraction of the computational cost
The core Materials Studio development team has evolved over the years but their dedication to taking complex science and delivering it through Materials Studio remains strong. I don’t have the space to thank them all but, particularly in recent years, Struan Robertson and Victor Milman have continued to drive an amazing product.
Of course, it wouldn’t be possible to deliver all the varied science included in Materials Studio without our partners, whether academic or commercial who have developed and delivered alongside us. And the product would not be what it is today without the hard work of our tech sales and support teams, diligently providing feedback on customer needs and challenges.
Milestones and Impact
So, 25 years on, Materials Studio continues to evolve now supporting complex, well-validated scientific workflows being built on the core modules. We are continuously looking for the next big scientific breakthrough to help our clients discover novel sustainable materials and now there are more than 58,000 publications written by you, our brilliant clients.
Looking Ahead
Thank you to everyone who has ever installed and used Materials Studio in its various forms throughout the years. I look forward with excitement to see where the next 25 years takes materials modeling and simulation. There is no doubt that machine learning will play an increasing role but what about LLM’s and generative design? Exciting times lay ahead for us all.
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Stephen Todd is a Strategy Planning Expert for the BIOVIA team at Dassault Systèmes UK with a special focus on materials science and simulation tools. Prior to joining the Strategy team, Stephen was the Portfolio Manager for BIOVA’s discrete modeling and simulation tools and worked for 15 years with various stakeholders to build the market leading Materials Studio simulation product. He holds a PhD in molecular modeling of liquid crystals from the University of Hull, UK and enjoys getting people excited about science.