SFB 1333 C4 - Kästner group, ITheoC

In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

11 to 20 of 35 Results

D-glucose.zip Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography" ZIP Archive - 11.4 MB - MD5: f037c1de50a066be167f530e750c46f6
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.
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...
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
Simulation_data.tgz Mar 22, 2022 - Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions" TAR Archive - 522.5 MB - MD5: 1e31db430984eb0bb9fd991c81848054 Simulation dataset including all geometry optimizations with thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations and spreadsheet. Files are in separate folders sorted by calculation type. Each calculation type folder includes a subfolder for each complex. The naming of the complexes is similar as in the...

D-glucose.zip

Aug 8, 2023 - Publication data for: "3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography"

ZIP Archive - 11.4 MB -

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.

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...

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

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 -

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 -

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 -

script which demonstrates the fields in npz files

Simulation_data.tgz

Mar 22, 2022 - Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"

TAR Archive - 522.5 MB -

Simulation dataset including all geometry optimizations with thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations and spreadsheet. Files are in separate folders sorted by calculation type. Each calculation type folder includes a subfolder for each complex. The naming of the complexes is similar as in the...

Add Data

Share Dataverse

Link Dataverse

Reset Modifications