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Subject: Chemistry Author Organization: Fritz Haber Institute of the Max Planck Society

1 to 10 of 10 Results

Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics Dec 1, 2023 Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1 Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)
Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance" Aug 24, 2023 Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1 A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file
DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules Jun 27, 2023 Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1 This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...
Dataset and input files: Cavity Formation at Metal-Water Interfaces Apr 17, 2023 Eggert, Thorben; Hörmann, Nicolas Georg; Reuter, Karsten, 2023, "Dataset and input files: Cavity Formation at Metal-Water Interfaces", https://doi.org/10.17617/3.WERJXN, Edmond, V1
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO Dec 31, 2022 Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1 Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.
ND and XRD simulation data of selected Li-GICs Oct 11, 2022 Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1 Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis...
Model structures for glass phases of the solid-state electrolyte LPS Aug 17, 2022 Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1 This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE).
Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP Aug 9, 2022 Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1 This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .
Digital catalysis DoE Apr 28, 2022 Kunkel, Christian, 2022, "Digital catalysis DoE", https://doi.org/10.17617/3.OPCILR, Edmond, V2 AC Archive Id: D53301 gen_pid: 59617764-138b-491d-9696-16376aafc9d4 URL: https://ac.archive.fhi.mpg.de/D53301
Digital catalysis DoE, first generation, synthesis Apr 11, 2022 Kunkel, Christian, 2022, "Digital catalysis DoE, first generation, synthesis", https://doi.org/10.17617/3.GESYJW, Edmond, V2 AC Archive Id: D52750 gen_pid: catlab-wp4-doe-0001 URL: https://ac.archive.fhi.mpg.de/D52750

Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics

Dec 1, 2023

Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1

Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"

Aug 24, 2023

Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1

A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file

DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules

Jun 27, 2023

Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1

This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...

Dataset and input files: Cavity Formation at Metal-Water Interfaces

Apr 17, 2023

Eggert, Thorben; Hörmann, Nicolas Georg; Reuter, Karsten, 2023, "Dataset and input files: Cavity Formation at Metal-Water Interfaces", https://doi.org/10.17617/3.WERJXN, Edmond, V1

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO

Dec 31, 2022

Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.

ND and XRD simulation data of selected Li-GICs

Oct 11, 2022

Panosetti, Chiara, 2022, "ND and XRD simulation data of selected Li-GICs", https://doi.org/10.17617/3.5Z15UH, Edmond, V1

Neutron diffraction (ND) and x-ray diffraction (XRD) simulation data of selected Li-GICs. Table 1 (file name Table1SI_LiC3_vs_LiC6.xlsx) contains a comparison of simulated ND and XRD spectra between LiC6 and LiC3. Table 2 (file name Table2SI_LiC2_vs_LiC6.xlsx) contains a comparis...

Model structures for glass phases of the solid-state electrolyte LPS

Aug 17, 2022

Scheurer, Christoph, 2022, "Model structures for glass phases of the solid-state electrolyte LPS", https://doi.org/10.17617/3.VZHSXS, Edmond, V1

This dataset contains several representative glass structures for stoichiometries Li3PS4, Li4P2S7, and Li7P3S11 from the class of Li2S-P2S5 (LPS) solid-state electrolytes (SSE).

Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP

Aug 9, 2022

Scheurer, Christoph, 2022, "Atomistic Grain-Boundary Model of the Solid-State-Electrolyte LATP", https://doi.org/10.17617/3.KJWDRB, Edmond, V1

This data set contains atomistic model structures related to the publication DOI: 10.1002/aenm.202100707 .

Digital catalysis DoE

Apr 28, 2022

Kunkel, Christian, 2022, "Digital catalysis DoE", https://doi.org/10.17617/3.OPCILR, Edmond, V2

AC Archive Id: D53301 gen_pid: 59617764-138b-491d-9696-16376aafc9d4 URL: https://ac.archive.fhi.mpg.de/D53301

Digital catalysis DoE, first generation, synthesis

Apr 11, 2022

Kunkel, Christian, 2022, "Digital catalysis DoE, first generation, synthesis", https://doi.org/10.17617/3.GESYJW, Edmond, V2

AC Archive Id: D52750 gen_pid: catlab-wp4-doe-0001 URL: https://ac.archive.fhi.mpg.de/D52750

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