In this dataverse you can find all research data related to publications of the group generated within the context of CRC 1333.
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21 to 30 of 50 Results
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
Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"
Mar 22, 2022
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/darus-2228, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collect...
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 subfol...
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
Mar 22, 2022
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2325, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calc...
calculations.tgz
Mar 22, 2022 - Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
TAR Archive - 1.7 GB - MD5: b5cbca8676e371387833e2255306aa17
The file includes all geometry optimizations and single-point energy calculations including all population analyses results and the calculation spreadsheet. It includes separate folders named after the complexes.
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