E-CAM Workshops

From the atom to the material

September 18, 2017 to September 20, 2017


  • Mike Payne (University of Cambridge, United Kingdom)
  • Victor Milman (BIOVIA, United Kingdom)





One of the buzz phrases currently in fashion is ‘From the atom to the material’. It is one of the major drivers of the Materials Genome Initiative [] which has, amongst its objectives, the aim of reducing the time to market for materials from the current value of 20 years or more through increased use of modelling, simulation and data. It is also one of the objectives of the European Materials Modelling Council [] and there are many calls from industry for such capability. Academic and industrial modellers will claim that the work they already do fulfils, or at least partially fulfills, this objective, and there is,indeed, truth in this statement. However, in the Organisers' minds, what is actually demanded by 'From the atom to the material' is the development of predictive, parameter free, easy to access modelling methodologies to the point where we would be able to predict, test and certify materials entirely computationally Crucially, for industry, this process would only have significant value if such modelling allowed one to sign-off a material, taking full legal liability for any materials failures, based on modelling alone. This is what is needed if the primary objectives underlying the headline ‘From the atom to the material’ are to be realised.

This Workshop is based on the assumption that every academic modeller would currently not be prepared to accept the imposition of legal liability for their work and, hence, will admit that there is a gap in current capability. Thus, the Workshop aims to bring a sense of reality and achievability to the field by discussing and reviewing:
(i) Examples of use case requirements from industry for modelling and simulation under the general objectives of ‘From the atom to the material’ and the timescales for these requirements;
(ii) Which of these requirements can already be fulfilled by current simulation and modelling capabilities;
(iii) Which of these requirements will be fulfilled by methods and technologies currently under development (in the case of electronic structure codes this will be informed by the Roadmap constructed from the E-CAM ‘State of the Art’ Workshop taking place in September 2016);
(iv) Gaps in capability.

There is already significant academic and industrial capability in modelling and simulation at the atomistic scale and above. It is quite possible that some of the industry requirements lie within our current capability or will soon be within our capability, particularly with a degree of repurposing of codes and/or use of a variety of modelling methods. However, it is crucial that we identify gaps in capability and begin to devise ways of filling these gaps. Hence, the primary aim of this Workshop is to open up dialogue between modellers and industrial users of modelling so that:
(i) current modelling and simulation capability is used to its maximum effect;
(ii) future development of modelling and simulation capability is aligned closely with fulfilling the objectives of ‘From the atom to the material’;
(iii) we jointly lobby Funding Councils to ensure that research is funded to address the gaps in the capability ecosystem which will thus allow us the achieve the ultimate goal of designing, testing and verifying real world materials using modelling and simulation and thus realise the ambition of ‘From the atom to the material’.

We have ensured that we have the support of relevant stakeholders - other COEs, the EMMC, one of the US Materials Modelling Centres - MICCoM (Midwest Integrated Center for Computational Materials) and the MARVEL project. This support is reflected in the list of participants though please note that Gerhard Goldbeck (EMMC) has promised to identify a suitable speaker/participant to represent the EMMC and may not be at the meeting in person.