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The Scientific Computing Department, under its AI for Science theme, collaborates with various STFC funded programs and facilities to enhance their operational capabilities and scientific outputs by leveraging state-of-the-art AI and machine learning techniques.

Today, AI for Science has become an integral part of all STFC facilities, including ISIS Neutron and Muon Source, Central Laser Facility, Diamond Light Source, UK Astronomy Technology Centre, Extreme Photonics Application Centre (EPAC), and other programs like DiRAC. Moreover, there are several national and international level activities in this field, such as AI Benchmarking or AI for Realistic Science (AIRS), with strong collaborations with various DOE laboratories in the US. These activities cover a wide spectrum of problems, spanning multiple domains of sciences, such as materials, life, and environmental sciences, particle physics, astronomy, and instrumentation and control. We regularly disseminate our findings through various publications; however, no publication is complete without relevant data and software. This collection contains both software and data relating to our AI for Science collaborations within STFC.

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Datasets & software that underpin the AI for Science initiatives within STFC

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Database of spectra of disordered materials

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This collection is a subset of the spectra recorded on TFXA and TOSCA.
The spectra can be viewed in this repository and may be downloaded. For every entry there is an image file (GIF) and a three column ASCII file. For some entries there is also a JCAMP-DX file.

The formats consist of:

GIF suitable for most graphics programs and web browsers

DAT ASCII suitable for Excel, Origin (and other spreadsheets and plotting packages) and ACLIMAX

JCAMP-DX the standard ASCII format for infrared and Raman spectroscopy

The spectra can be viewed interactively using the CHIME plug-in. Once it is installed click on the download JCAMP-DX button to view the spectum. Right clicking on the spectrum shows other options including a save option.

All the formats include the name of the principal investigator and their affiliation and a literature reference if the work has been published.

For publications that use the spectra please cite either the reference or use the form:

"Principal investigator, affiliation, unpublished work from ISIS, Chilton, UK"

For further information about the INS Database and history of updates, please see the INS Database website.

Comments and suggestions to Stewart Parker at ISIS, please.

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Database of Inelastic Neutron Scattering (INS) Spectra

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ASTeC studies all aspects of the science and technology of charged particle accelerators, ranging from large scale international and national research facilities through to specialised industrial and medical applications.

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Accelerator Science and Technology Centre

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One of the world's leading laser facilities, its high power lasers can recreate the conditions inside stars while its small, compact lasers have medical, security and environmental applications.

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The Hartree Centre is transforming UK industry through high performance computing, big data and cognitive technologies.

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ISIS pulsed neutron and muon source – a pioneering research centre in the physical and life sciences, ISIS has an impact in fields such as energy, biotechnology, materials development and information technology. ISIS is helping aerospace companies assure the quality of engineering components, and medical researchers develop a glass that could replace bone transplants.

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The National Quantum Computing Centre is a new research centre dedicated to accelerating the development of quantum computing by addressing the challenges of scalability.

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The Particle Physics Department (PPD) at the Rutherford Appleton Laboratory (RAL) participates in and supports the UK particle physics experimental programme, providing capabilities that complement and go beyond what can be done in the universities.

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STFC's Space Science and Technology Department, is involved in more than 200 international space missions including Herschel, the largest space telescope ever launched, which is examining the early stages of star birth and galaxy formation.

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The Scientific Computing Department provides large scale HPC facilities, computing data services and infrastructure at both STFC Daresbury Laboratory and STFC Rutherford Appleton Laboratory.

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M. P. M. Marques, Universidade de Coimbra, Portugal