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| 1 | Predicting superhard materials via a machine learning informed evolutionary structure search显示文摘The computational prediction of superhard materials would enable the in silico design of compounds that could be used in a wide variety of technological applications.Herein,good agreement was found between experimental Vickers hardnesses,Hv,of a wide range of materials and those calculated by three macroscopic hardness models that employ the shear and/or bulk moduli obtained from:(i)first principles via AFLOW-AEL(AFLOW Automatic Elastic Library),and(ii)a machine learning(ML)model trained on materials within the AFLOW repository.Because H^(ML)_(v) values can be quickly estimated,they can be used in conjunction with an evolutionary search to predict stable,superhard materials.This methodology is implemented in the XTALOPT evolutionary algorithm.Each crystal is minimized to the nearest local minimum,and its Vickers hardness is computed via a linear relationship with the shear modulus discovered by Teter.Both the energy/enthalpy and H^(ML)_(v),Teter are employed to determine a structure’s fitness.This implementation is applied towards the carbon system,and 43 new superhard phases are found.A topological analysis reveals that phases estimated to be slightly harder than diamond contain a substantial fraction of diamond and/or lonsdaleite. | Patrick Avery Xiaoyu Wang Corey Oses Eric Gossett Davide M.Proserpio Cormac Toher Stefano Curtarolo Eva Zurek | 2019 | npj Computational Materials2019，，1： | 7 |
| 2 | Discovery of high-entropy ceramics via machine learning显示文摘Although high-entropy materials are attracting considerable interest due to a combination of useful properties and promising applications,predicting their formation remains a hindrance for rational discovery of new systems.Experimental approaches are based on physical intuition and/or expensive trial and error strategies.Most computational methods rely on the availability of sufficient experimental data and computational power.Machine learning(ML)applied to materials science can accelerate development and reduce costs.In this study,we propose an ML method,leveraging thermodynamic and compositional attributes of a given material for predicting the synthesizability(i.e.,entropy-forming ability)of disordered metal carbides. | Kevin Kaufmann Daniel Maryanovsky William M.Mellor Chaoyi Zhu Alexander S.Rosengarten Tyler J.Harrington Corey Oses Cormac Toher Stefano Curtarolo Kenneth S.Vecchio | 2020 | npj Computational Materials2020，，1： | 5 |
| 3 | An efficient and accurate framework for calculating lattice thermal conductivity of solids:AFLOW-AAPL Automatic Anharmonic Phonon Library显示文摘One of the most accurate approaches for calculating lattice thermal conductivity,κ_(l),is solving the Boltzmann transport equation starting from third-order anharmonic force constants.In addition to the underlying approximations of ab-initio parameterization,two main challenges are associated with this path:high computational costs and lack of automation in the frameworks using this methodology,which affect the discovery rate of novel materials with ad-hoc properties.Here,the Automatic Anharmonic Phonon Library(AAPL)is presented.It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis,it solves the Boltzmann transport equation to obtain κ_(l),and allows a fully integrated operation with minimum user intervention,a rational addition to the current high-throughput accelerated materials development framework AFLOW.An“experiment vs.theory”study of the approach is shown,comparing accuracy and speed with respect to other available packages,and for materials characterized by strong electron localization and correlation.Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements. | Jose J.Plata Pinku Nath Demet Usanmaz Jesus Carrete Cormac Toher Maarten de Jong Mark Asta Marco Fornari Marco Buongiorno Nardelli Stefano Curtarolo | 2017 | npj Computational Materials2017，，1： | 5 |
| 4 | Coordination corrected ab initio formation enthalpies显示文摘The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design.For several classes of systems(e.g.oxides)standard density functional theory produces incorrect values.Here we propose the“coordination corrected enthalpies”method(CCE),based on the number of nearest neighbor cation–anion bonds,and also capable of correcting relative stability of polymorphs.CCE uses calculations employing the Perdew,Burke and Ernzerhof(PBE),local density approximation(LDA)and strongly constrained and appropriately normed(SCAN)exchange correlation functionals,in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects.The benchmark,performed on binary and ternary oxides(halides),shows very accurate room temperature results for all functionals,with the smallest mean absolute error of 27(24)meV/atom obtained with SCAN.The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs—largely canceling each other. | Rico Friedrich Demet Usanmaz Corey Oses Andrew Supka Marco Fornari Marco Buongiorno Nardelli Cormac Toher Stefano Curtarolo | 2019 | npj Computational Materials2019，，1： | 3 |
| 5 | AFLOW-XtalFinder:a reliable choice to identify crystalline prototypes显示文摘The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures.The open-source AFLOW-XtalFinder package was developed to solve this problem.It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography.To ensure uniqueness,structures are analyzed and compared via symmetry,local atomic geometries,and crystal mapping techniques,simultaneously grouping them by similarity.The software(i)distinguishes distinct crystal prototypes and atom decorations,(ii)determines equivalent spin configurations,(iii)reveals compounds with similar properties,and(iv)guides the discovery of unexplored materials.The operations are accessible through a Python module ready for workflows,and through command line syntax.All the 4+million compounds in the AFLOW.org repositories are mapped to their ideal prototype,allowing users to search database entries via symbolic structure-type.Furthermore,15,000 unique structures—sorted by prevalence—are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia. | David Hicks Cormac Toher Denise CFord Frisco Rose Carlo De Santo Ohad Levy Michael J.Mehl Stefano Curtarolo | 2021 | npj Computational Materials2021，，1： | 2 |
| 6 | Chapter 1 Understanding the Mechanisms by Which Probiotics Inhibit Gastrointestinal Pathogens显示文摘 | Sinead C. Corr Colin Hill Cormac G.M. Gahan | 2009 | Advances in Food and Nutrition Research2009，，： | 2 |
| 7 | Lactococcus lactis -expressing listeriolysin O (LLO) provides protection and specific CD8 + T cells against Listeria monocytogenes in the murine infection model显示文摘 | Mohammed Bahey-El-Din Pat G. Casey Brendan T. Griffin Cormac G.M. Gahan | 2008 | Vaccine2008，，41： | 1 |
| 8 | The interaction between bacteria and bile显示文摘 | Máire Begley Cormac G.M. Gahan Colin Hill | 2004 | FEMS Microbiology Reviews2004，，4： | 1 |
| 9 | Vaccine market boosters显示文摘 | Cormac Sheridom | 2009 | Nature Biotechnology2009，27，6： | 1 |
| 10 | Non-antibi- otic anfi-diarrhoeal drugs:factors affecting oral bio- avberberine and loperamide in intestinal tissue 显示文摘 | ALAN W B CORMAC T T DAVID J B | 1997 | Advanced Drug Delivery Reviews1997，23，： | 1 |
| 11 | Managing embedded systems complexity with aspect-oriented model-driven engineering显示文摘 | Cormac Driver Sean Reilly éamonn Linehan Vinny Cahill Siobhán Clarke | 2011 | ACM Transactions on Embedded Computing Systems (TECS)2011，，2： | 1 |
| 12 | Diels - Alder reactions in ionic liquids 显示文摘 | EARLE M J MC CORMAC P B SEDDON K R | 1999 | Green Chem1999，1，1： | 1 |
| 13 | Insurance Securitization: the Storm's Silver Lining 显示文摘 | Bradley Cormac and Charles Pickup | 2007 | Emphasis2007，，1： | 1 |
| 14 | Interdependent roles for hypoxia inducible factor and nuclear factor‐κB in hypoxic inflammation显示文摘 | Cormac T.Taylor | 2008 | The Journal of Physiology2008，，： | 1 |
| 15 | Rules,roles and tools:Activity theory and the comparative study of e-learning显示文摘 | Angela Benson Cormac Lawler and Andrew Whitworth | 2008 | British Journal of Educational Technology2008，39，： | 1 |
| 16 | Bile salt hydrolase activity in probiotic显示文摘 | MAIRE B COLIN H CORMAC G M G | | 0，，03： | 1 |
| 17 | Targeting the HIF pathway in inflammation and immunity显示文摘 | Carsten C Scholz Cormac T Taylor | 2013 | Current Opinion in Pharmacology2013，，： | 1 |
| 18 | Bile Salt Hydrolase Activity in Probiotics 显示文摘 | MAIRE BEGLEY COLIN H CORMAC G M G | 2006 | Applied and Environmental Microbiology2006，，： | 1 |
| 19 | Altered FXR signalling is associated with bile acid dysmetabolism in short bowel syndrome-associated liver disease显示文摘 | Prue M. Pereira-Fantini Susan Lapthorne Susan A. Joyce Nicole L. Dellios Guineva Wilson Fiona Fouhy Sarah L. Thomas Michelle Scurr Colin Hill Cormac G.M. Gahan Paul D. Cotter Peter J. Fuller Winita Hardikar Julie E. Bines | 2014 | Journal of Hepatology2014，，5： | 1 |
| 20 | The interaction between bacteria and bile显示文摘 | Maire Begley Cormac G M Gahan Colin Hill | 2005 | Microbiology Reviews2005，29，4： | 1 |
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