Support for the UKCP consortium

Lead Research Organisation: University of Warwick
Department Name: Physics

Abstract

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

Publications

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Anand G (2020) Electron spin mediated distortion in metallic systems in Scripta Materialia

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Baldwin W (2023) Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains

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Baldwin WJ (2024) Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains. in Small (Weinheim an der Bergstrasse, Germany)

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Bianchini F (2019) Enabling QM-accurate simulation of dislocation motion in ? - Ni and a - Fe using a hybrid multiscale approach in Physical Review Materials

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Carnio E (2019) Resolution of the exponent puzzle for the Anderson transition in doped semiconductors in Physical Review B

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Darby J (2022) Compressing local atomic neighbourhood descriptors in npj Computational Materials

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Gelžinyte E (2023) Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule

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Gelžinyte E (2023) Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.

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Gelžinyte E (2023) wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows in The Journal of Chemical Physics

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Goryaeva A (2021) Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W in Physical Review Materials

 
Title ESTEEM 
Description ESTEEM is a python package designed to interface with the Atomic Simulation Environment, and with several advanced Electronic Structure and Molecular Dynamics codes (specifically NWChem, ONETEP, Amber and AMP), which automate and formalise the process of calculating excitations of complex systems and the modelling of potential energy surfaces by Machine Learning. It makes it relatively "black-box" to perform explicit solvent calculations, which otherwise require a high level of expertise. 
Type Of Material Improvements to research infrastructure 
Year Produced 2020 
Provided To Others? Yes  
Impact This toolkit has already been used in one paper (the secondary species determination paper), and will soon be used in at least two more. It has been publically released at the end of the project. 
URL https://bitbucket.org/ndmhine/esteem
 
Title ONETEP linear-scaling DFT code 
Description Linear-scaling density-functional theory code for understanding and predicting the properties of materials from first-principles quantum mechanics. 
Type Of Technology Software 
Year Produced 2020 
Impact ONETEP is continually developed and new, updated versions are released on an annual basis. The developments associated with this grant were released during the period of the grant, between 2017 and 2020. It is one of the leading codes of its kind in the world and unique in being sold commercially: in 2004 it was adopted by Accelrys (now Dassault Systemes BIOVIA), a leading scientific software company, and has been one of the flagship products within the Materials Studio suite of software since 2008. An inexpensive academic license is also available worldwide direct from Cambridge Enterprise Ltd. Total revenue from ONETEP to date exceeds £3M from over 200 organisations worldwide. The current project has added extensive new functionality in the area of theoretical spectroscopy, leading to the ability to describe uv/vis absorption from first principles in unprecedentedly large systems, such as whole proteins. 
URL http://www.onetep.org