SFB 1333 C4 - Kästner group, ITheoC

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21 to 30 of 54 Results

Calculations_Klostermann.tar.gz Aug 7, 2023 - Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2" Gzip Archive - 635.1 MB - MD5: a249f43cff5fd203d365232124d3dca9 The simulation dataset includes all geometry optimizations and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. Each sturcture contains a folder "Opt" that includes the Geometry Optimization and a folder "SP" that includes the Single-point energy calculation.
Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis" Aug 4, 2023 Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"", https://doi.org/10.18419/DARUS-3656, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were performed in Gaussian and the collected data is processed in the spread...
calculations.tgz Aug 4, 2023 - Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis" TAR Archive - 3.4 MB - MD5: b9eea4d1833f281432615b4bbccc9992 In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. Each folder contains all calculations belonging to the structure it is named after. The sprea...
Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems May 26, 2023 - Materials Design Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1 Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...
CFG_in_distribution_splits.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 70.6 MB - MD5: 53917b372f27e55e617380404c104c2b training data with 10 cross-validation split, in cfg format
CFG_out_of_distribution.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 201.0 KB - MD5: 99ceed914dda02103fbc6e7c11f110de testing data in cfg format
INCAR May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems Plain Text - 517 B - MD5: 3481f8c54ebde1c13d6e016ef5b9d493 INCAR file for VASP which was used for calculations
NPZ_in_distribution_splits.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 150.8 MB - MD5: 9bb786377c7162282fa8cbdd11d275da training data with 10 cross-validation split, in npz format
NPZ_out_of_distribution.zip May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems ZIP Archive - 422.9 KB - MD5: 61b2216e1359cffb4d09edca08980e52 testing data in NPZ format
read_npz.py May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems Python Source Code - 238 B - MD5: 64d14bcaa8283dca5e2c0ed59cb0b573 script which demonstrates the fields in npz files

Calculations_Klostermann.tar.gz

Aug 7, 2023 - Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"

Gzip Archive - 635.1 MB -

The simulation dataset includes all geometry optimizations and single-point energy calculations. It is organized as follows: The file includes separate folders sorted by structure. Each sturcture contains a folder "Opt" that includes the Geometry Optimization and a folder "SP" that includes the Single-point energy calculation.

Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"

Aug 4, 2023

Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"", https://doi.org/10.18419/DARUS-3656, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. All calculations were performed in Gaussian and the collected data is processed in the spread...

calculations.tgz

Aug 4, 2023 - Replication data of Kästner group for: "Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis"

TAR Archive - 3.4 MB -

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. Furthermore, the spreadsheet with the collected data is listed. The folders are named according to the nomenclature in the publication. Each folder contains all calculations belonging to the structure it is named after. The sprea...

Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

May 26, 2023 - Materials Design

Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/DARUS-3516, DaRUS, V1

Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script for reading npz format These are essentially the 2-, 3-, and 4-componen...

CFG_in_distribution_splits.zip

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

ZIP Archive - 70.6 MB -

training data with 10 cross-validation split, in cfg format

CFG_out_of_distribution.zip

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

ZIP Archive - 201.0 KB -

testing data in cfg format

INCAR

May 26, 2023 - Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems

Plain Text - 517 B -

INCAR file for VASP which was used for calculations