One of our latest publications is Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials (npj Computational Materials (2018) 4:52 ; doi:10.1038/s41524-018-0107-6).

The paper describes a general recursive scheme for the structural classification of atomistic systems and introduces a structural materials map that can be used to organize the materials structure genealogy, as well as an implementation for the automatic classification of two-dimensional structures, especially focusing on surfaces and 2D materials. The classification is tested on a wide variety of atomistic structures and provides a high-accuracy determination for all of the returned structural properties. A software implementation of the classification algorithm is freely available with an open source license (


Illustration of topological materials geneaology  

Open access versions of our publications can be accessed from the PDF links below. In some cases, the publications will be available soon, after the publisher embargo.


C.J. Bartel, C. Sutton, B.R. Goldsmith et al.
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
Sci. Adv. Accepted (2018) PDF

M. López, L. Broderick, J. J. Carey, F. Viñes, M.  Nolan, F. Illas
Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation
Phys. Chem. Chem. Phys., 20 22179 (2018) PDF

J. J. Piñero, P. J. Ramirez, S. T. Bromley, F. Illas, F. Viñes, J. A Rodríguez
Diversity of Adsorbed Hydrogen on TiC (001) Surface at High Coverages
J. Phys. Chem. In press PDF

L. Vega, B. Martínez , F. Viñes, F. Illas
Robustness of Surface Activity Electronic-Structure Based Descriptors of Transition Metals
Phys. Chem. Chem. Phys. 20 20548 (2018) PDF

R. Morales-Salvador, A. Morales-García, F. Viñes, F. Illas
Two-Dimensional Nitrides as Highly Efficient Potential Candidates for CO2 Capture and Activation
Phys. Chem. Chem. Phys. 20 17117 (2018) PDF

Á. Morales-García, R. Valero, F. Illas 
Reliable and Computationally Affordable Prediction of the Energy Gap of TiO2 Nanoparticles from Density Functional Theory
Phys. Chem. Chem. Phys. 20 18907 (2018) PDF

F. Viñes, A. Iglesias-Juez, M. Fernández-García, F. Illas 
Understanding W Doping in Wurtzite ZnO
J. Phys. Chem. C, 122 19082 (2018) PDF

R. García-Hernández and D. Kranzlmüller
NOMAD VR: multiplatform virtual reality viewer for chemistry simulations
Computer Physics Communications In press (2018) PDF

P. Bjørn Jørgensen, M. Mesta, S. Shil, et al.
Machine learning-based screening of complex molecules for polymer solar cells
The Journal of Chemical Physics 148, 241735 (2018) PDF

K. Rasim, R. Ramlau, A. Leithe-Jasper, T. Mori et al.
Local Atomic Arrangements and Band Structure of Boron Carbide
Angew. Chem. Int. Ed. 2018, 57 6130 (2018) PDF

H. Shang, N. Raimbault, P. Rinke, M. Scheffler, et al.
All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT
New Journal of Physics, 20 073040 (2018) PDF

A. Glielmo, Claudio Zeni and A. De Vita
Efficient nonparametric n-body force fields from machine learning
Phys. Rev. B 97, 184307 (2018) PDF

C. Zeni, K. Rossi, A. Glielmo, Adám Fekete et al.
Building machine learning force fields for nanoclusters
J. Chem. Phys. 148, 241739 (2018) PDF

J. Flick, C. Schafer, M. Ruggenthaler, H. Appel and A. Rubio
Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State
ACS Photonics 5, 992 (2018) PDF

D. Shin, H. Hübener, U. De Giovannini, H. Jin et al.
Phonon-driven spin-Floquet magneto-valleytronics in MoS2
Nat Commun. 9 638 (2018) PDF

R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler and L.M. Ghiringhelli
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
Phys. Rev. Materials 2, 083802 (2018) PDF

A. Gómez Pueyo, M.A. L. Marques, A. Rubio and A. Castro
Propagators for the Time-Dependent Kohn−Sham Equations: Multistep, Runge−Kutta, Exponential Runge−Kutta, and Commutator Free Magnus Methods
J. Chem. Theory Comput. 14, 3040 (2018) PDF

N. Tancogne-Dejean, M.A. Sentef and A. Rubio
Ultrafast modification of Hubbard U in a strongly correlated material:ab initio high-harmonic generation in NiO
Phys. Rev. Lett. 121, 097402 (2018) PDF

S.A. Sato, H. Hübener, U, De Giovannini and A. Rubio
Ab initio simulation of attosecond transient absorption spectroscopy in two-dimensional materials
Appl. Sci. 8(10), 1777 (2018) PDF

C. Schäfer, M. Ruggenthaler and A. Rubio
Ab-initio non-relativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling
Phys. Rev. A 98, 043801 (2018) PDF

G.E. Topp, N. Tancogne-Dejean, A.F. Kemper, et al.
All-optical nonthermal pathway to stabilizing magnetic Weyl semimetals in pyrochlore iridates
Nat. Comm. 9, 4452 (2018) PDF

Y. Miyamoto and A. Rubio
Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials
J. Phys. Soc. Jpn. 87, 041016 (2018) PDF

F. Covito, E. Perfetto, A. Rubio and G. Stefanucci
Benchmarking Nonequilibrium Green’s Functions against Configuration Interaction for time-dependent Auger decay processes
Eur. Phys. J. B 91, 216 (2018) PDF

A. Ziletti, D. Kumar, M. Scheffler and L.M. Ghiringhelli
Insightful classification of crystal structures using deep learning
Nat. Comm. 9, 2775 (2018)  PDF

L. Himanen, P. Rinke and A. Foster
Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials
npj Computational Materials 4, 52 (2018) PDF

M. Rupp, O. Lilienfeld, and K. Burke
Guest Editorial: Special Topic on Data-enabled Theoretical Chemistry
Journal of Chemical Physics 148, 241401 (2018) PDF

Sten Haastrup, Mikkel Strange, Mohnish Pandey et al.
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
2D Materials 5, 042002 (2018) PDF Results Database

T. Susi, M. Scardamaglia, K. Mustonen, et al.
Intrinsic core level photoemission of suspended monolayer graphene
Phys. Rev. Materials 2, 074005 (2018) PDF

C. Draxl and M. Scheffler
NOMAD: The FAIR concept for big-data driven materials science
MRS Bulletin 43, 676 (2018) PDF

H. Lambert, A. Fekete, J.R. Kermode, and A. De Vita
Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries
Computer Physics Communications 232, 256 (2018) PDF

P. S. Schmidt and K. S. Thygesen
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
J. Phys. Chem. C 122, 4381 (2018) PDF

A. Gulans, A. Kozhevnikov, and C. Draxl,
Microhartree precision in density functional theory calculations
Phys. Rev. B 97, 161105(R) (2018). PDF

S. Sato, A. Kelly and A. Rubio
Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
Phys. Rev. B 97, 134308 (2018) PDF

J.I. Fuks, L. Lacombe, S.E.B. Nielsen, N.T. Maitra
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Phys. Chem. Chem. Phys. 20, 26145 (2018) PDF

S.A. Sato, H. Hübener, A. Rubio and U. de Giovannini
First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
Eur. Phys. J. B 91, 126 (2018) PDF

I. Theophilou, F. Buchholz, F.G. Eich, et al.
Kinetic-Energy Density-Functional Theory on a Lattice
J. Chem. Theory Comput. 14(8), 4072 (2018) PDF

V. Rokaj, D. Welakuh, M. Ruggenthaler and A. Rubio
Light-matter interaction in the long-wavelength limit: no ground-state without dipole self-energy
J. Phys. B: At. Mol. Opt. Phys. 51, 034005 (2018) PDF

N.M. Hoffmann, H. Appel, A. Rubio and N.T. Maitra
Light-Matter Interactions via the Exact Factorization Approach
Eur. Phys. J. B 91, 180 (2018) PDF

S.A. Sato, M. Lucchini, M. Volkov, et al.
Role of intra-band transitions in photo-carrier generation
Phys. Rev. B 98, 035202 (2018) PDF


C.D. Draxl, F. Illas and M. Scheffler
Open Data settled in materials theory
Nature 548 523 (2017) PDF

A. P. Bartok, S. De, C. Poelking, N. Bernstein, J. R. Kermode, G. Csányi and M. Ceriotti,
Machine learning unifies the modeling of materials and molecules.
Science Advances 3 e1701816 (2017) PDF

M.N. Gjerding, R. Petersen, T.G. Pedersen, N.A. Mortensen and K.S. Thygesen
Layered van der Waals crystals with hyperbolic light dispersion
Nat. Commun. 8, 320 (2017) PDF

J. Flick, H. Appel, M. Ruggenthaler and A. Rubio
Cavity Born−Oppenheimer Approximation for Correlated Electron−Nuclear-Photon Systems
J. Chem. Theory Comput. 13, 1616 (2017) PDF

E. Baldini, L. Chiodo, A. Dominguez, M. Palummo et al.
Strongly bound excitons in anatase TiO2 single crystals and nanoparticles
Nat. Comm. 8, 13 (2017) PDF

A.P. Bartók, S. De, C. Poelking, N. Bernstein et al.
Machine learning unifies the modeling of materials and molecules
Sci. Adv. 3, e1701816 (2017) PDF

U. de Giovannini, H. Hübener, and A. Rubio
A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems
J. Chem. Theor. Comp 13, 265 (2017) PDF

T. Dimitrov, J. Flick, M. Ruggenthaler and A. Rubio
Exact functionals for correlated electron–photon systems
New J. Phys. 19, 113036 (2017) PDF

K. Kuhar, A. Crovetto, M. Pandey, K. S. Thygesen, et al.
Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3
Energy and Env. Sciences 10, 2579 (2017). Link (currently under embargo)

R. García-Hernández
NOMAD: The Novel Materials Discovery Laboratory
Innovatives Supercomputing in Deutschland (InSiDE), 15(2), 124 (2017). PDF

L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
npj Computational Materials 3, 46 (2017). PDF Supplementary Info

R. Biele, C.A. Rodríguez-Rosario, T. Frauenheim, A. Rubio
Controlling heat and particle currents in nanodevices by quantum observation
Quantum Materials 2, 38 (2017). PDF

F. Haque, S. Chenot, S. Stankic, J. Jupille, F. Viñes, F. Illas
ZnO Powders As Multi-Facet Single Crystals
Phys. Chem. Chem. Phys. 19, 10622 (2017). PDF

O. Lamiel-Garcia, K. C. Ko, J. Y. Lee, S. T. Bromley, F. Illas,
When anatase nanoparticles become bulk-like: Properties of realistic TiO2 nanoparticles in the 1 – 6 nm size range from all-electron relativistic density functional theory based calculations
J. Chem. Theory and Comput. 13, 1785 (2017). PDF

F. Viñes, O. Lamiel-Garcia, F. Illas, S. T. Bromley
Size Dependent Structural and Polymorphic Transitions in ZnO: from Nanocluster to Bulk
Nanoscale 9, 10067 (2017). PDF

A.H. Larsen, M. Kuisma, J. Löfgren et al.
libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
Modelling Simul. Mater. Sci. Eng. 25 065004 (2017). PDF

M. Boley, B. R. Goldsmith, L. M. Ghiringhelli, J. Vreeken
Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery
Data Min. Knowl. Discov. (2017). PDF

R. García-Hernández, D. Kranzlmüller
Virtual Reality Toolset for Material Science: NOMAD VR Tools
International Conference on Augmented Reality, Virtual Reality and Computer Graphics, AVR 2017: Augmented Reality, Virtual Reality, and Computer Graphics, 309-319. PDF

A. Glielmo, P. Sollich, A. De Vita
Accurate interatomic force fields via machine learning with covariant kernels
Phys. Rev. B 95, 214302 (2017). PDF

X. Liu, C. Kunkel, P. Ramírez de la Piscina, N. Homs, F. Viñes, F. Illas
Effective and Highly Selective CO Generation
from CO2 Using a Polycrystalline a-Mo2C Catalyst
ACS Catalysis 7, 4323 (2017). PDF

H. Shang, C. Carbogno, P. Rinke, M. Scheffler
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space

Comp. Phys. Comm. 215, 26 (2017). PDF

A. Bhattacharya, C. Carbogno, B. Böhme, M. Baitinger, Y. Grin, M. Scheffler
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking,
Phys. Rev. Lett. 118, 236401 (2017). PDF

C. Carbogno, R. Ramprasad, M. Scheffler
Ab Initio
Green-Kubo Approach for the Thermal Conductivity of Solids
Phys. Rev. Lett. 118, 175901 (2017). PDF

M. Gjerding, K. S. Thygesen
Band structure engineered layered metals for low-loss plasmonics
Nature Commun. 8, 15133 (2017). PDF

M. Troppenz, S. Rigamonti, C. Draxl
Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x

Chem. Mater 29, 2414 (2017). PDF

N.P. Bellafont, F. Viñes, W. Hieringer, F. Illas
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP
J. Comput. Chem. 38, 518  (2017). PDF

F. Viñes, F. Illas
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals
J. Comput. Chem. 38, 523 (2017). PDF

F. Viñes, O. Lamiel-Garcia, K.C. Ko, J.Y. Lee, F. Illas
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
J. Comput. Chem. 38, 781 (2017). PDF

P. Janthon, F. Viñes, J. Sirijaraensre, J. Limtrakul, F. Illas
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion
J. Phys. Chem. C 121, 3970 (2017). PDF

S. Posada-Pérez, F. Viñes, R. Valero, J.A. Rodriguez, F. Illas
Adsorption and dissociation of molecular hydrogen on orthorhombic beta-Mo2C and cubic delta-MoC (001) surfaces

Surf. Sci. 656, 24 (2017). PDF

O. Lamiel-Garcia, A. Cuko, M. Calatayud, F. Illas, S. T. Bromley
Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals
Nanoscale 9, 1049 (2017). PDF

A. Cuko, A. Macià, M. Calatayud, S. T. Bromley
Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach,
Comp. Theor. Chem. 1102, 38 (2017). PDF available after Feb 2019

M. A. Zaidan, F. F. Canova, L. Laurson, A. S. Foster
Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale
J. Chem. Theory Comput. 13, 3 (2017). PDF

L. M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S. V. Levchenko, C. Draxl, M. Scheffler
Learning physical descriptors for materials science by compressed sensing
New J. Phys. 19 023017 (2017). PDF 

B. R Goldsmith, M. Boley, J. Vreeken, M. Scheffler, L. M. Ghiringhelli
Uncovering structure-property relationships of materials by subgroup discovery,
New J. Phys. 19 013031 (2017). PDF

A. Hjorth Larsen, J. Jørgen Mortensen, J. Blomqvist et al. 
The Atomic Simulation Environment — A Python library for working with atoms
Psi-k Scientific Highlight Of The Month Jan 2017 No. 134  (2017). PDF 


K. Lejaeghere et al.
Reproducibility in density functional theory calculations of solids
Science 351, aad3000-1 (2016). PDF (Reprint download password: Fritz-Haber)

D. Reta, I. de P. R. Moreira, F. Illas
Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches
J. Chem. Theory Comput. 12, 3228 (2016). PDF

S. Posada-Pérez, P. J. Ramírez, J. Evans, F. Viñes, P. Liu, F. Illas, J. A. Rodriguez
Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability 
J. Am. Chem. Soc. 138, 8269 (2016). PDF

D. Cho, K. Chul Ko, O. Lamiel-García, S. T. Bromley, J. Yong Lee, F. Illas
Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

J. Chem. Theory Comput. 12, 3751 (2016). PDF

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, M. Scheffler
Towards a Common Format for Computational Materials Science Data
Psi-k Scientific Highlight Of The Month, July No. 131 (2016). PDF

K.C. Ko, O. Lamiel-Garcia, J.Y. Lee, F. Illas
Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs
Phys. Chem. Chem. Phys. 18, 12357 (2016). PDF

H. Muñoz-Galán, F. Viñes, J. Gebhardt, A. Görling, F. Illas
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
Theor. Chem. Acc. 135, 165 (2016). PDF

S. Kim, K.C. Ko, J.Y. Lee, F. Illas
Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity
Phys. Chem. Chem. Phys. 18, 23755 (2016). PDF

H. Prats, P. Gamallo, F. Illas, R. Sayos
Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity
J. Catal. 342, 75 (2016). PDF available after Oct 2018

F. Viñes, M. Bernechea, G. Konstantatos, F. Illas
Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBiS2
Phys. Rev. B 94 235203 (2016). PDF