An accurate and transferable machine learning potential for carbon

FCHL revisited: Faster and more accurate quantum machine learning

(2020) Anders S. Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Hard carbons for sodium-ion batteries: Structure, analysis, sustainability, and electrochemistry

(2019) Xinwei Dou et al.   Materials Today

Transferability in interatomic potentials for carbon

(2019) Carla de Tomas et al.   CARBON

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

(2019) Volker L. Deringer et al.   ADVANCED MATERIALS

Towards an atomistic understanding of disordered carbon electrode materials

(2018) Volker L. Deringer et al.   CHEMICAL COMMUNICATIONS

Data-driven learning and prediction of inorganic crystal structures

(2018) Volker L. Deringer et al.   FARADAY DISCUSSIONS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Alchemical and structural distribution based representation for universal quantum machine learning

(2018) Felix A. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures

(2018) So Fujikake et al.   JOURNAL OF CHEMICAL PHYSICS

Recognizing Local and Global Structural Motifs at the Atomic Scale

(2018) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

(2018) Miguel A. Caro et al.   PHYSICAL REVIEW LETTERS

Data-Driven Learning of Total and Local Energies in Elemental Boron

(2018) Volker L. Deringer et al.   PHYSICAL REVIEW LETTERS

Graphitization of Glassy Carbon after Compression at Room Temperature

(2018) T. B. Shiell et al.   PHYSICAL REVIEW LETTERS

Data-driven learning and prediction of inorganic crystal structures

(2018) Volker L. Deringer et al.   FARADAY DISCUSSIONS

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

(2018) Daniele Dragoni et al.   PHYSICAL REVIEW MATERIALS

Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

(2018) Volker L. Deringer et al.   CHEMISTRY OF MATERIALS

Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning

(2018) Miguel A. Caro et al.   CHEMISTRY OF MATERIALS

Machine Learning a General-Purpose Interatomic Potential for Silicon

(2018) Albert P. Bartók et al.   Physical Review X

High-Dimensional Atomistic Neural Network Potentials for Molecule–Surface Interactions: HCl Scattering from Au(111)

(2017) Brian Kolb et al.   Journal of Physical Chemistry Letters

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Buckyball sandwiches

(2017) Rasim Mirzayev et al.   Science Advances

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Homo Citansand Carbon Allotropes: For an Ethics of Citation

(2016) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Inscription of 3D waveguides in diamond using an ultrafast laser

(2016) Arnaud Courvoisier et al.   APPLIED PHYSICS LETTERS

Graphitization of amorphous carbons: A comparative study of interatomic potentials

(2016) Carla de Tomas et al.   CARBON

Recent development of carbon electrode materials and their bioanalytical and environmental applications

(2016) Wei Zhang et al.   CHEMICAL SOCIETY REVIEWS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reconstruction of low-index graphite surfaces

(2016) Sascha Thinius et al.   SURFACE SCIENCE

Machine learning scheme for fast extraction of chemically interpretable interatomic potentials

(2016) Pavel E. Dolgirev et al.   AIP Advances

The applications of carbon nanotubes and graphene in advanced rechargeable lithium batteries

(2016) Wenyu Yuan et al.   Journal of Materials Chemistry A

Optical, Electrical, and Electromechanical Properties of Hybrid Graphene/Carbon Nanotube Films

(2015) Iskandar N. Kholmanov et al.   ADVANCED MATERIALS

Recent Advancement of Nanostructured Carbon for Energy Applications

(2015) Zhibin Yang et al.   CHEMICAL REVIEWS

Energetics of atomic scale structure changes in graphene

(2015) Stephen T. Skowron et al.   CHEMICAL SOCIETY REVIEWS

Carbon nanotube catalysts: recent advances in synthesis, characterization and applications

(2015) Yibo Yan et al.   CHEMICAL SOCIETY REVIEWS

AIREBO-M: A reactive model for hydrocarbons at extreme pressures

(2015) Thomas C. O’Connor et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

On-chip diamond Raman laser

(2015) Pawel Latawiec et al.   Optica

Next generation interatomic potentials for condensed systems

(2014) Christopher Michael Handley et al.   EUROPEAN PHYSICAL JOURNAL B

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions

(2013) Monica Pozzo et al.   PHYSICAL REVIEW B

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Improved description of soft layered materials with van der Waals density functional theory

(2012) Gabriella Graziano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures

(2012) Miguel Martinez-Canales et al.   PHYSICAL REVIEW LETTERS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation

(2011) J. Kotakoski et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Predicted Pressure-Induceds-Band Ferromagnetism in Alkali Metals

(2011) Chris J. Pickard et al.   PHYSICAL REVIEW LETTERS

Simplifying the representation of complex free-energy landscapes using sketch-map

(2011) Michele Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Anisotropic mechanical amorphization drives wear in diamond

(2010) Lars Pastewka et al.   NATURE MATERIALS

Graphene photonics and optoelectronics

(2010) F. Bonaccorso et al.   Nature Photonics

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Stone-Wales defects in graphene and other planarsp2-bonded materials

(2009) Jie Ma et al.   PHYSICAL REVIEW B

Self-assembly ofsp2-bonded carbon nanostructures from amorphous precursors

(2009) R. C. Powles et al.   PHYSICAL REVIEW B

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Graphene: Status and Prospects

(2009) A. K. Geim   SCIENCE

Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression

(2008) Christopher J. Mundy et al.   JOURNAL OF CHEMICAL PHYSICS

Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range

(2008) Lars Pastewka et al.   PHYSICAL REVIEW B

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE