CCP5++: Integrating Computer Simulation of Condensed Phases with experiments and data science.

分子模拟已经成为一种强大的预测工具，可以预测一系列材料和现象，这些材料和现象的内在多尺度性质需要能够捕捉其化学、形态和结构复杂性的建模工具。在英国，分子模型界在CCP5协调的软件、培训和联网活动的支持下，在过去40年中已成为该领域的国际领先企业。在这些成功的基础上，新的CCP5++网络将彻底改变材料分子建模领域，创建一个由建模者、实验者和数据科学家组成的新的综合社区，他们将共同确定该领域的新前沿，并将改变这些学科的合作方式。为了完成其使命，CCP5++将协调和支持一项雄心勃勃的计划，包括会议、沙坑、编码研讨会、借调和访客计划，以满足从事先进材料工作的模型师、实验者和数据科学家的庞大社区。事实证明，这种支持对于使英国凝聚态社区在这样一个竞争激烈的领域获得并保持领先的国际地位至关重要，并将使英国研究人员能够识别和解决硅材料发现方面的主要世界挑战。从一开始，网络成员包括实验和数据科学界、国际软件和建模研究所、工业合作者和国家HPC联盟和CCP的关键代表，他们的合作将塑造材料分子建模的未来。

Molecular modelling has established itself as a powerful predictive tool for a large range of materials and phenomena whose intrinsic multiscale nature requires modelling tools able to capture their chemical, morphological and structural complexity. In the UK, the molecular modelling community, supported by the software, training and networking activities coordinated by the CCP5, has become, over the past 40 years, international-leading in this field. Building upon these successes, the new CCP5++ network will revolutionise the field of materials molecular modelling creating a new integrated community of modellers, experimentalists and data scientists that together will identify the new frontiers of the field and will transform the way these disciplines work together. To achieve its mission, the CCP5++ will coordinate and support an ambitious plan of meetings, sandpits, coding workshops, secondments and visitor schemes to cater for the large community of modellers, experimentalists and data scientists working on advanced materials. This support has proved to be vital to enable the UK condensed matter community to attain and maintain an international position at the forefront of such an intensely competitive field and will enable the UK researchers to identify and tackle major world challenges in-silico materials discovery.From the start the network memberships include key representatives of the experimental and data science communities, international software and modelling institutes, industrial collaborators and national HPC consortia and CCPs, that working together will shape the future of materials molecular modelling.