SIMUNE ATOMISTICS SL

Their core work

SIMUNE Atomistics is a Spanish SME specializing in atomic-scale simulation software and services. They develop and commercialize computational tools for materials modeling, with roots in the SIESTA density functional theory code. Their work bridges theoretical chemistry with practical materials design, helping researchers and industry predict material properties before costly lab experiments. More recently, they have moved into topological materials and quantum-related simulations.

What they specialise in

How they've shifted over time

SIMUNE's trajectory shows a clear shift from foundational computational chemistry toward applied quantum materials. Their early involvement (2015-2018) was in broad theoretical chemistry training networks (TCCM), while their mid-period work (2018-2019) focused on commercializing their SIESTA simulation code through the SME Instrument. By 2019-2024, they moved into topological matter research (TOCHA), applying their simulation tools to frontier physics problems including topological insulators, phononics, and energy management at the quantum scale.

SIMUNE is moving from general-purpose atomistic simulation toward specialized quantum and topological materials modeling — positioning themselves at the intersection of simulation software and next-generation electronics.

How they like to work

SIMUNE operates flexibly across roles: they have coordinated their own SME Instrument project, participated as a research partner in a large RIA consortium, and contributed as a third party in a training network. With 34 unique partners across 13 countries from just 3 projects, they are comfortable in large, diverse consortia. Their role as a software-focused SME means they typically bring simulation tools and expertise rather than leading large research agendas.

Despite only 3 projects, SIMUNE has built a broad network of 34 partners across 13 countries, largely through involvement in large consortia like TOCHA and the TCCM training network. Their connections span academic and industrial partners across Europe.

What sets them apart

SIMUNE occupies a rare niche: they are one of few European SMEs that both develop atomic-scale simulation software and apply it within frontier research consortia. Their direct link to the SIESTA code — one of the most widely used DFT packages — gives them credibility that pure consultancies lack. For consortium builders, they offer a simulation software partner that can bridge the gap between academic theory and industrial materials design.

Highlights from their portfolio

• TOCHA
  Their largest project (EUR 299,375), working on topological channels for quantum information transfer — a high-profile frontier physics topic.
• SIESTA-PRO
  Their only coordinated project, using the SME Instrument to commercialize the SIESTA atomic-scale simulation code — reveals their core business model.