Partnering for Impact in Molecular Simulation
What is CCP5?
CCP5 is the Collaborative Computational Project for computer simulation of condensed phases, funded predominantly by the Engineering and Physical Sciences Research Council (EPSRC). Founded more than 40 years ago, CCP5 was established to promote the involvement of UK scientists in collaborative research, covering computer simulation of condensed phase materials at length scales spanning from atomistic to mesoscopic levels. Materials of interest include liquids, polymers, solids, surface materials, and macromolecules. By harnessing a broad range of expertise across its community, CCP5 fosters collaboration in a cooperative environment to carry out world-class research effectively and efficiently.
Working alongside CCP5 is the Materials Chemistry Consortium (MCC), the UK’s High End Computing (HEC) consortium for materials chemistry, also funded by EPSRC. Comprising 36 university groups, the MCC focuses on modelling at the atomic and molecular level, with a scientific programme built around seven themes: catalysis, energy storage and generation, surface and interfacial phenomena, nano- and defect structures, soft matter, biomaterials, and environmental materials. Together, CCP5 and MCC represent a powerful and complementary force in UK computational science.
The Challenge: Making Molecular Simulation Data Work Harder
Despite decades of advances in molecular simulation, the data underpinning this research has often remained siloed, inconsistent, and difficult to share. Benchmarking new methods, particularly the rapidly emerging generation of machine-learning interatomic potentials, requires curated, high-quality datasets that simply have not existed in an accessible, standardised form. Without shared infrastructure for data, benchmarking, and training, researchers risk duplicating effort and missing opportunities for collaboration.
CCP5 and PSDI identified these gaps early and set out to build the tools and services to fill them.
Driving Innovation Through Data
CCP5’s work with PSDI is shaping how molecular simulation data is created, shared, and reused across the research community.
REPOSITORY AND BENCHMARKING TOOLS
A new CCP5 repository, currently in pre-release, will provide curated datasets and benchmarks for machine-learning interatomic potentials. PSDI’s backing is helping finalise DOI assignment and prepare the repository for public launch, ensuring researchers can trust and reuse these high-quality resources.
SOFTWARE DEVELOPMENT AND MACHINE-LEARNING TOOLS
PSDI-supported staff time has accelerated the development of tools and packages for evaluating machine-learning potentials. Even before full release, these tools are already attracting international users from the UK, Europe, Asia, and beyond, demonstrating PSDI’s impact in amplifying community-developed solutions.
TRAINING AND SKILLS DEVELOPMENT
PSDI co-sponsored CCP5’s machine-learning summer school, which has grown from a small pilot into an internationally recognised event linking CCP5, MCC, AI hubs, and volunteer instructors. Alongside the long-standing CCP5 Molecular Simulation School, this training ensures researchers gain hands-on experience with cutting-edge tools. Find out more here.
Partnership with PSDI
Collaboration between CCP5 and PSDI began through community discussions on how to connect molecular simulation research to the broader physical sciences data infrastructure. From those early conversations, the two organisations identified gaps in data sharing, benchmarking, and training and began building the tools and services to fill them.
[PLACEHOLDER: Additional detail on the origins and early development of the CCP5-PSDI partnership to be added here.]
The partnership has since expanded to include shared software development and repositories, co-sponsored training, and the integration of CCP5’s resources into PSDI’s federated ecosystem, showcasing PSDI’s role as a catalyst for collaboration across the physical sciences.
The CCP5 Team
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Community Engagement and Collaboration
The CCP5-PSDI partnership extends beyond technology to encompass a vibrant and growing research community. PSDI representatives present at CCP5-MCC workshops and conferences, keeping molecular simulation tightly connected to national data infrastructure efforts. CCP5 has also added a dedicated PSDI link on its website, reinforcing the visibility of the collaboration.
The tools developed through this partnership are already in use worldwide, with users in Singapore, Beijing, and the Czech Republic, demonstrating their global reach and impact.
For the latest news and upcoming events click below:
Useful Links
Looking Ahead
[PLACEHOLDER: Detail on the next steps and future direction of the CCP5-PSDI collaboration to be added here.]
Together, CCP5 and PSDI are demonstrating how a national data infrastructure can empower specialised research communities, turning local innovation into resources and training that benefit scientists across the UK and worldwide.