DD1

Published datasets resulting from Design and Discovery project DD1 "Understanding Complex Molecular Crystals: Structure and Properties".

10.24435/materialscloud:gk-51 — Atomic-level structure determination of amorphous molecular solids by NMR, by M. Cordova, P. Moutzouri, S. O. Nilsson Lill, A. Cousen, M. Kearns, S. T. Norberg, A. Svensk Ankarberg, J. McCabe, A. C. Pinon, S. Schantz, L. Emsley
Related MARVEL publication:
- M. Cordova, P. Moutzouri, S. O. N. Lill, A. Cousen, M. Kearns, S. T. Norberg, A. S. Ankarberg, J. McCabe, A. C. Pinon, S. Schantz, L. Emsley, Atomic-level structure determination of amorphous molecular solids by NMR, Nature Communications 14, 5138 (2023). [Open Access URL]
  Group(s): Emsley / Project(s): DD1
10.24435/materialscloud:98-sx — Chemical shift-dependent interaction maps in molecular solids, by M. Cordova, L. Emsley
Related MARVEL publication:
- M. Cordova, L. Emsley, Chemical Shift-Dependent Interaction Maps in Molecular Solids, Journal of the American Chemical Society 145, 16109 (2023). [Open Access URL]
  Group(s): Emsley / Project(s): DD1
10.24435/materialscloud:xj-5f — Two-dimensional pure isotropic proton solid state NMR, by P. Moutzouri, M. Cordova, B. Simões de Almeida, D. Torodii, L. Emsley
Related MARVEL publication:
- P. Moutzouri, M. Cordova, B. S. de Almeida, D. Torodii, L. Emsley, Two-dimensional Pure Isotropic Proton Solid State NMR, Angewandte Chemie International Edition 62, e202301963 (2023). [Open Access URL]
  Group(s): Emsley / Project(s): DD1
10.24435/materialscloud:71-21 — Lattice energies and relaxed geometries for 2'707 organic molecular crystals and their 3'242 molecular components., by R. Cersonsky, M. Pakhnova, E. Engel, M. Ceriotti
Related MARVEL publication:
- R. K. Cersonsky, M. Pakhnova, E. A. Engel, M. Ceriotti, A data-driven interpretation of the stability of organic molecular crystals, Chemical Science 14, 1272–1285 (2023). [Open Access URL]
  Group(s): Ceriotti / Project(s): P2, DD1
10.3929/ethz-b-000549359 — QM Dataset for Intermolecular Potentials of Crystals, by S. Riniker, M. Thürlemann
Related MARVEL publication:
- M. Thuerlemann, L. Boselt, S. Riniker, Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions, Journal of Chemical Theory and Computation 19, 562–579 (2023).[Open Access URL]
  Group(s): Riniker / Project(s): DD1

github.com/rinikerlab/EnergyBasedClustering — Energy Based Clustering, by M. Thurlemann, and S. Riniker,
Related MARVEL publication:
- M. Thurlemann, S. Riniker, Energy-based clustering: Fast and robust clustering of data with known likelihood functions, The Journal of Chemical Physics 159, 024105 (2023). [Open Access URL]
  Group(s): Riniker / Project(s): DD1

10.24435/materialscloud:a7-59 — Pure isotropic proton NMR spectra in solids using deep learning, by M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley
Related MARVEL publication:
- M. Cordova, P. Moutzouri, B. Simões de Almeida, D. Torodii, L. Emsley, Pure Isotropic Proton NMR Spectra in Solids using Deep Learning, Angewandte Chemie International Edition 2023, e202216607 (2023). [Open Access URL]
  Group(s): Emsley / Project(s): DD1
10.24435/materialscloud:a9-4n — A machine learning model of chemical shifts for chemically and structurally diverse molecular solids, by M. Cordova, E. A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, L. Emsley
Related MARVEL publication:
- M. Cordova, E. A. Engel, A. Stefaniuk, F. Paruzzo, A. Hofstetter, M. Ceriotti, L. Emsley, A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids, The Journal of Physical Chemistry C 126, 16710–16720 (2022). [Open Access URL]
  Group(s): Ceriotti, Emsley / Project(s): DD1
10.24435/materialscloud:vp-jf — Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine, by E. A. Engel, V. Kapil
Related MARVEL publication:
- V. Kapil, E. A. Engel, A complete description of thermodynamic stabilities of molecular crystals, Proceedings of the National Academy of Science of the USA 119, e2111769119 (2022). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.3929/ethz-b-000509052 — QM Dataset for Atomic Multipoles, by S. Riniker, M. Thürlemann
Related MARVEL publication:
- M. Thürlemann, L. Böselt, S. Riniker, Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks, Journal of Chemical Theory and Computation 18, 1701 (2022). [Open Access URL]
  Group(s): Riniker / Project(s): DD1

10.24435/materialscloud:js-pz — SPAᴴM: the spectrum of approximated hamiltonian matrices representations, by A. Fabrizio, K. R. Briling, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, K. R. Briling, C. Corminboeuf, SPA^HM: the Spectrum of Approximated Hamiltonian Matrices representations, arXiv:2110.13037 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:hj-xe — Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression, by B. Parsaeifard, D. Tomerini, D. S. De, S. Goedecker
Related MARVEL publications:
- B. Parsaeifard, D. S. De, A. S. Christensen, F. A. Faber, E. Kocer, S. De, J. Behler, O. A. von Lilienfeld, S. Goedecker, An assessment of the structural resolution of various fingerprints commonly used in machine learning, Machine Learning: Science and Technology 2, 015018 (2021). [Open Access URL]
  Group(s): Goedecker, von Lilienfeld / Project(s): DD1, INC2
- B. Parsaeifard, D. S. De, J. A. Finkler, S. Goedecker, Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System, Condensed Matter 6, 9 (2021). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
- B. Parsaeifard, D. Tomerini, D. S. De, S. Goedecker, Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression, The Journal of Chemical Physics 153, 214104 (2020). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2d-3e — Equivariant representations for molecular Hamiltonians, by J. Nigam, M. J. Willatt, M. Ceriotti
Related MARVEL publication:
- J. Nigam, M. J. Willatt, M. Ceriotti, Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties, The Journal of Chemical Physics 156, 014115 (2022).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:3j-c8 — Assessment of approximate methods for anharmonic free energies, by V. Kapil, E. Engel, M. Rossi, M. Ceriotti
Related MARVEL publication:
- V. Kapil, E. Engel, M. Rossi, M. Ceriotti, Assessment of Approximate Methods for Anharmonic Free Energies, Journal of Chemical Theory and Computation 15, 5845–5857 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:td-wp — Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats, by V. Kapil, D. Wilkins, J. Lan, M. Ceriotti
Related MARVEL publication:
- V. Kapil, D. M. Wilkins, J. Lan, M. Ceriotti, Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats, The Journal of Chemical Physics 152, 124104 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:vp-ft — Bayesian probabilistic assignment of chemical shifts in organic solids, by M. Cordova, M. Balodis, B. Simões De Almeida, M. Ceriotti, L. Emsley
Related MARVEL publication:
- M. Cordova, M. Balodis, B. Simões de Almeida, M. Ceriotti, L. Emsley, Bayesian probabilistic assignment of chemical shifts in organic solids, Science Advances 7, eabk2341 (2021). [Open Access URL]
  Group(s): Ceriotti, Emsley / Project(s): DD1
10.24435/materialscloud:7z-g6 — Sensitivity benchmarks of structural representations for atomic-scale machine learning, by S. Pozdnyakov, M. Ceriotti
Related MARVEL publication:
- S. N. Pozdnyakov, L. Zhang, C. Ortner, G. Csányi, M. Ceriotti, Local invertibility and sensitivity of atomic structure-feature mappings, Open Research Europe 1, 126 (2021).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:nj-2g — The importance of nuclear quantum effects for NMR crystallography, by E. A. Engel, V. Kapil, M. Ceriotti
Related MARVEL publication:
- E. A. Engel, V. Kapil, M. Ceriotti, Importance of Nuclear Quantum Effects for NMR Crystallography, The Journal of Physical Chemistry Letters 12, 7701–7707 (2021).
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:d8-0h — Impact of quantum-chemical metrics on the machine learning prediction of electron density, by K. R. Briling, A. Fabrizio, C. Corminboeuf
Related MARVEL publication:
- K. R. Briling, A. Fabrizio, C. Corminboeuf, Impact of quantum-chemical metrics on the machine learning prediction of electron density, The Journal of Chemical Physics 155, 024107 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:8n-50 — Learning the exciton properties of azo-dyes, by A. Fabrizio, S. Vela, K. R. Briling, C. Corminboeuf
Related MARVEL publication:
- S. Vela, A. Fabrizio, K. R. Briling, C. Corminboeuf, Learning the Exciton Properties of Azo-dyes, The Journal of Physical Chemistry Letters 12, 5957–5962 (2021). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:4v-0w — Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water, by M. Yang, L. Bonati, D. Polino, M. Parrinello
Related MARVEL publication:
- M. Yang, L. Bonati, D. Polino, M. Parrinello, Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water, Catalysis Today (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:vp-jf — Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine, by E. A. Engel, V. Kapil
Related MARVEL publication:
- V. Kapil, E. A. Engel, A complete description of thermodynamic stabilities of molecular crystals, arXiv:2102.13598 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:dz-a0 — Simulating the ghost: quantum dynamics of the solvated electron, by J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. Rybkin
Related MARVEL publication:
- J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. V. Rybkin, Simulating the ghost: quantum dynamics of the solvated electron, Nature Communications 12, 766 (2021). [Open Access URL]
  Group(s): Ceriotti, Hutter / Project(s): DD1, DD4
10.24435/materialscloud:tr-t9 — Multi-scale approach for the prediction of atomic scale properties, by A. Grisafi, J. Nigam, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, J. Nigam, M. Ceriotti, Multi-scale approach for the prediction of atomic scale properties, Chemical Science 12, 2078–2090 (2021). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.3929/ethz-b-000509052 — QM Dataset for Atomic Multipoles, by S. Riniker, M. Thürlemann
Related MARVEL publication:
- M. Thürlemann, L. Böselt, S. Riniker, Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks, arXiv:2110.05417 (2021). [Open Access URL]
  Group(s): Riniker / Project(s): DD1
10.3929/ethz-b-000512374 — QM/MM Dataset for Condensend-Phase Systems, by S. Riniker, L. Böselt
Related MARVEL publication:
- L. Böselt, M. Thürlemann, S. Riniker, Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems, Journal of Chemical Theory and Computation 17, 2641 (2021). [Open Access URL]
  Group(s): Riniker / Project(s): DD1
github.com/cosmo-epfl/scikit-cosmo — scikit-cosmo, by the COSMO laboratory
Related MARVEL publication:
- A. Goscinski, G. Fraux, G. Imbalzano, M. Ceriotti, The role of feature space in atomistic learning, Machine Learning: Science and Technology 2, 025028 (2021).
  Group(s): Ceriotti / Project(s): DD1
plumed-nest.org/eggs/21/005/ — Crystallization Collective Variable, by T. Karmakar
Related MARVEL publication:
- T. Karmakar, M. Invernizzi, V. Rizzi, M. Parrinello, Collective variables for the study of crystallisation, Molecular Physics 119, e1893848 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
plumed-nest.org/eggs/21/006/ — OPES, On-the-fly Probability Enhanced Sampling Method, by M. Invernizzi
Related MARVEL publication:
- M. Invernizzi, OPES: On-the-fly Probability Enhanced Sampling method, Nuovo Cimento C 44, 112 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
plumed-nest.org/eggs/20/004/ — Data-driven collective variables for enhanced sampling, by L. Bonati
Related MARVEL publication:
- L. Bonati, Training collective variables for enhanced sampling via neural networks based discriminant analysis, Nuovo Cimento C 44, 125 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
github.com/BarakHirshberg/PIMD_for_fermions_data — PIMD for fermions data, by B. Hirshberg
Related MARVEL publication:
- B. Hirshberg, M. Invernizzi, and M. Parrinello, Path integral molecular dynamics for fermions: alleviating the sign problem with the Bogoliubov inequality, Chemical Physics 152, 171102 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:k5-t2 — Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations, by N. Ansari, T. Karmakar, M. Parrinello
Related MARVEL publication:
- N. Ansari, T. Karmakar, M. Parrinello, Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations, Journal of Chemical Theory and Computation 16, 5279 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:f3-yh — A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer, by T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler
Related MARVEL publication:
- T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler, A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer, Nature Communications 12, 398 (2021). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:8z-2p — Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation, by A. Fabrizio, K. R. Briling, D. D. Girardier, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, K. R. Briling, D. D. Girardier, C. Corminboeuf, Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation, The Journal of Chemical Physics 153, 204111 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:p3-1x — The role of water in host-guest interaction, by V. Rizzi, L. Bonati, N. Ansari, M. Parrinello
Related MARVEL publication:
- V. Rizzi, L. Bonati, N. Ansari, M. Parrinello, The role of water in host-guest interaction, Nature Communications 12, 93 (2021). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:s0-yx — Data-powered augmented volcano plots for homogeneous catalysis, by M. D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf
Related MARVEL publications:
- A. Fabrizio, K. R. Briling, A. Grisafi, C. Corminboeuf, Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity, CHIMIA 74, 232–236 (2020). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
- M. D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf, Data-powered augmented volcano plots for homogeneous catalysis, Chemical Science 16, 12070–12080 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:gr-w3 — A unified approach to enhanced sampling, by M. Invernizzi, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, P. M. Piaggi, M. Parrinello, A Unified Approach to Enhanced Sampling, Physical Review X 10, 041034 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:z9-zr — Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH₃SO₃H and H₂O₂ in phenol, by K. Rossi, V. Juraskova, R. Wischert, L. Garel, C. Corminboeuf, M. Ceriotti
Related MARVEL publication:
- K. Rossi, V. Jurásková, R. Wischert, L. Garel, C. Corminbœuf, M. Ceriotti, Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH₃SO₃H and H₂O₂ in Phenol, Journal of Chemical Theory and Computation 16, 5139 (2020). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2k-3h — Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets, by M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti
Related MARVEL publication:
- M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio, M. Ceriotti, Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles, The Journal of Chemical Physics 153, 024113 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2020.0039/v1 — Ab-initio phase diagram and nucleation of gallium, by H. Niu, L. Bonati, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- H. Niu, L. Bonati, P. M. Piaggi, M. Parrinello, Ab initio phase diagram and nucleation of gallium, Nature Communications 11, 2654 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0035/v1 — Data-Driven Collective Variables for Enhanced Sampling, by L. Bonati, V. Rizzi, M. Parrinello
Related MARVEL publication:
- L. Bonati, V. Rizzi, M. Parrinello, Data-Driven Collective Variables for Enhanced Sampling, The Journal of Physical Chemistry Letters 11, 2998 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0033/v1 — Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry, by R. Fabregat, A. Fabrizio, B. Meyer, D. Hollas, C. Corminboeuf
Related MARVEL publication:
- R. Fabregat, A. Fabrizio, B. Meyer, D. Hollas, C. Corminboeuf, Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry, Journal of Chemical Theory and Computation 16, 3084–3094 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0031/v1 — Learning the energy curvature versus particle number in approximate density functionals, by A. Fabrizio, B. Meyer, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, B. Meyer, C. Corminboeuf, Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals, The Journal of Chemical Physics 152, 154103 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0018/v1 — Surface reconstructions and premelting of the (100) CaF₂ surface, by S. Faraji, S. A. Ghasemi, B. Parsaeifard, S. Goedecker
Related MARVEL publication:
- S. Faraji, S. A. Ghasemi, B. Parsaeifard, S. Goedecker, Surface reconstructions and premelting of the (100) CaF₂ surface, Physical Chemistry Chemical Physics 21, 16270 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0014/v1 — Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies, by D. Han, T. Karmakar, Z. Bjelobrk, J. Gong, M. Parrinello
Related MARVEL publication:
- D. Han, T. Karmakar, Z. Bjelobrk, J. Gong, M. Parrinello, Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies, Chemical Engineering Science 204, 320 (2019).
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0013/v1 — Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, by T. Karmakar, P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- T. Karmakar, P. M. Piaggi, M. Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Journal of Chemical Theory and Computation 15, 6923 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2020.0012/v1 — Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, by A. Fabrizio, R. Petraglia, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, R. Petraglia, C. Corminboeuf, Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors, Journal of Chemical Theory and Computation 16, 3530–3542 (2020). [Open Access URL]
  Group(s): Corminboeuf / Project(s): DD1
10.24435/materialscloud:2020.0009/v1 — Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, by M. Grauzinyte, D. Tomerini, S. Goedecker, J. A. Flores-Livas
Related MARVEL publication:
- M. Graužinytė, D. Tomerini, S. Goedecker, J. A. Flores-Livas, A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, The Journal of Physical Chemistry C 123, 14909–14913 (2019).
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0008/v1 — Rare-earth magnetic nitride perovskites, by J. A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. A. L. Marques
Related MARVEL publication:
- J. A. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. A. L. Marques, Rare-earth magnetic nitride perovskites, JPhys Materials 2, 025003 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2020.0005/v1 — Temperature Dependence of Homogeneous Nucleation in Ice, by H. Niu, Y. I. Yang, M. Parrinello
Related MARVEL publication:
- H. Niu, Y. I. Yang, M. Parrinello, Temperature Dependence of Homogeneous Nucleation in Ice, Physical Review Letters 122, 245501 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.5281/zenodo.3909400 — Chemiscope: interactive structure-property explorer for materials and molecules, by G. Fraux, R. K. Cersonski, M. Ceriotti
Related MARVEL publication:
- G. Fraux, R. Cersonsky, M. Ceriotti, Chemiscope: interactive structure-property explorer for materials and molecules, Journal of Open Source Software 5, 2117 (2020). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.5517/ccdc.csd.cc20v164 — CCDC 1872065: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. Tarver, S. Bulut, S. Yang, C. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc20v186 — CCDC 1872067: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. Tarver, S. Bulut, S. Yang, C. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg25 — CCDC 1893606: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg47 — CCDC 1893608: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg58 — CCDC 1893609: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21kg69 — CCDC 1893610: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.5517/ccdc.csd.cc21ls9r — CCDC 1894884: Experimental Crystal Structure Determination, by M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen
Related MARVEL publication:
- M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen, Understanding How Ligand Functionalization Influences CO₂ and N₂ Adsorption in a Sodalite Metal-Organic Framework, Chemistry of Materials 32, 1526 (2020).
  Group(s): Ceriotti, Queen / Project(s): DD1, PP7
10.24435/materialscloud:2019.0090/v1 — Incorporating long-range physics in atomic-scale machine learning, by A. Grisafi, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, M. Ceriotti, Incorporating long-range physics in atomic-scale machine learning, The Journal of Chemical Physics 151, 204105 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0087/v1 — Calculation of phase diagrams in the multithermal-multibaric ensemble, by P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- P. M. Piaggi, M. Parrinello, Calculation of phase diagrams in the multithermal-multibaric ensemble, The Journal of Chemical Physics 150, 244119 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0079/v1 — A New Kind of Atlas of Zeolite Building Blocks, by B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti
Related MARVEL publication:
- B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti, A new kind of atlas of zeolite building blocks, The Journal of Chemical Physics 151, 154112 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0076/v1 — Transferable Machine-Learning Model of the Electron Density, by A. Grisafi, A. Fabrizio, B. Meyer, D. Wilkins, C. Corminboeuf, M. Ceriotti
Related MARVEL publication:
- A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, M. Ceriotti, Transferable Machine-Learning Model of the Electron Density, ACS Central Science 5, 57–64 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2019.0071/v1 — Electron density learning of non-covalent systems, by A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, C. Corminboeuf
Related MARVEL publication:
- A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, C. Corminboeuf, Electron density learning of non-covalent systems, Chemical Science 10, 9424–9432 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2019.0065/v1 — Neural networks-based variationally enhanced sampling, by L. Bonati, Y. Zhang, M. Parrinello
Related MARVEL publication:
- L. Bonati, Y. Zhang, M. Parrinello, Neural networks-based variationally enhanced sampling, Proceedings of the National Academy of Science of the USA 116, 17641–17647 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0063/v2 — Rethinking Metadynamics, by M. Invernizzi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, M. Parrinello, Rethinking Metadynamics: from Bias Potentials to Probability Distributions, The Journal of Physical Chemistry Letters 11, 2731 (2020). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0051/v1 — Dopant discovery in cuprous iodide, by M. Grauzinyte, S. Goedecker, S. Botti, M. Marques, J. Flores-Livas
Related MARVEL publication:
- M. Graužinytė, S. Botti, M. A. L. Marques, S. Goedecker, J. A. Flores-Livas, Computational acceleration of prospective dopant discovery in cuprous iodide, Physical Chemistry Chemical Physics 21, 18839–18849 (2019). [Open Access URL]
  Group(s): Goedecker / Project(s): DD1
10.24435/materialscloud:2019.0023/v2 — Chemical Shifts in Molecular Solids by Machine Learning Datasets, by M. Ceriotti, L. Emsley, F. Paruzzo, A. Hofstetter, F. Musil, S. De, E. A. Engel, A. Anelli
Related MARVEL publications:
- E. A. Engel, A. Anelli, A. Hofstetter, F. Paruzzo, L. Emsley, M. Ceriotti, A Bayesian approach to NMR crystal structure determination, Physical Chemistry Chemical Physics 21, 23385–23400 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
- F. M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Chemical shifts in molecular solids by machine learning, Nature Communications 9, 4501 (2018). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.24435/materialscloud:2019.0016/v3 — Multithermal-multibaric molecular simulations from a variational principle, by P. M. Piaggi, M. Parrinello
Related MARVEL publication:
- P. M. Piaggi, M. Parrinello, Multithermal-multibaric molecular simulations from a variational principle, Physical Review Letters 122, 050601 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0010/v1 — Enhanced sampling of transition states, by J. Debnath, M. Parrinello, M. Invernizzi
Related MARVEL publication:
- J. Debnath, M. Invernizzi, M. Parrinello, Enhanced sampling of transition states, Journal of Chemical Theory and Computation 15, 2454 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0006/v1 — DORI reveals the influence of non-covalent interactions on covalent bonding patterns in molecular crystals under pressure, by B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf
Related MARVEL publication:
- B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf, DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure, The Journal of Physical Chemistry Letters 10, 1482–1488 (2019). [Open Access URL]
  Group(s): Corminboeuf, Smit / Project(s): DD1, DD4
10.24435/materialscloud:2019.0004/v4 — Making the best of a bad situation: a multiscale approach to free energy calculation, by M. Invernizzi, M. Parrinello
Related MARVEL publication:
- M. Invernizzi, M. Parrinello, Making the best of a bad situation: a multiscale approach to free energy calculation, Journal of Chemical Theory and Computation 15, 2187–2194 (2019). [Open Access URL]
  Group(s): Parrinello / Project(s): DD1
10.24435/materialscloud:2019.0003/v1 — Emergence of hidden phases of methylammonium lead-iodide (CH₃NH₃PbI) upon compression, by J. A. Flores-Livas, D. Tomerini, M. Amsler, A. Boziki, U. Rothlisberger, S. Goedecker
Related MARVEL publication:
- J. A. Flores-Livas, D. Tomerini, M. Amsler, A. Boziki, U. Rothlisberger, S. Goedecker, Emergence of hidden phases of methylammonium lead iodide (CH₃NH₃PbI₃) upon compression, Physical Review Materials 2, 085201 (2018). [Open Access URL]
  Group(s): Goedecker, Roethlisberger / Project(s): DD1, VP2, HP4
10.24435/materialscloud:2019.0002/v3 — Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases, by Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, R. A. DiStasio Jr.
Related MARVEL publication:
- Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, R. A. D. Jr., Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases, Scientific Data 6, 152 (2019). [Open Access URL]
  Group(s): Ceriotti / Project(s): DD1
10.17632/x792grbm9g.1 — i-PI 2.0: A universal force engine for advanced molecular simulations, by V. Kapil
Related MARVEL publication:
- V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R. H. Meißner, D. M. Wilkins, B. A. Helfrecht, P. Juda, S. P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. D. Kühne, D. E. Manolopoulos, T. E. Markland, J. O. Richardson, A. Tkatchenko, G. A. Tribello, V. V. Speybroeck, M. Ceriotti, i-PI 2.0: A universal force engine for advanced molecular simulations, Computer Physics Communications 236, 214–223 (2019). [Open Access URL]
  Group(s): Ceriotti, Corminboeuf / Project(s): DD1
10.24435/materialscloud:2018.0014/v1 — Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts, by B. Meyer, B. Sawatlon, S. N. Heinen, O. A. Von Lilienfeld, C. Corminboeuf
Related MARVEL publication:
- B. Meyer, B. Sawatlon, S. Heinen, O. A. von Lilienfeld, C. Corminboeuf, Machine learning meets volcano plots: computational discovery of cross-coupling catalysts, Chemical Science 9, 7069 (2018). [Open Access URL]
  Group(s): Corminboeuf, von Lilienfeld / Project(s): DD1, INC2