PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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1 to 10 of 333 Results

2d_microstructures.h5 Feb 15, 2021 - 2d microstructure data Hierarchical Data Format - 967.9 MB - MD5: 8d93bd9af6585b0f63257c571920752c hdf5 file containing all the data
compute_regression_data.py Feb 15, 2021 - 2d microstructure data Python Source Code - 2.3 KB - MD5: 8088ddd98656e04611bdf589220baf99 code to recompute/reproduce the data used for the regression problem
example_data_access.py Feb 15, 2021 - 2d microstructure data Python Source Code - 1.9 KB - MD5: be74203ddeb47af439f3cbc33594ac92 an example on how to access data stored in the hdf5 file
processing_functions.py Feb 15, 2021 - 2d microstructure data Python Source Code - 3.8 KB - MD5: 24355f5d0f71131cf836137a375fce75 dependency file for 'compute_regression_data.py'
PN 3-1(Universität Stuttgart) Feb 15, 2021 Processing Uncertain Microstructural Data: The projects objective is to relate image-based data of stochastic microstructures to their quantities of interest. The data consists mainly of microstructure images, corresponding material properties and features deployed in machine lea...
DoubleDecoupling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 291.5 MB - MD5: 8d02b26f3e61997c947c6fecbae2a403 Contains simulation data (in-/output, scripts) from alchemical double decoupling
UmbrellaSampling.tar.gz Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B' Gzip Archive - 3.4 MB - MD5: c700659d5c6c890fdac4b1d9dff636ce Contains simulation data (in-/output, scripts) from Umbrella Sampling
CB7.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 5.6 KB - MD5: 09821d8211a26494894920b1b5d544b5 Cartesian coordinates of the host molecule CB7 in .gro format.
CB7.top Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 81.9 KB - MD5: 9e220cac8149daef0465ee4e3f0399fb Topology file of the host molecule CB7 in .top format.
CB8.gro Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange' Unknown - 6.4 KB - MD5: ecbaf94327d0ac6087a430301564c398 Cartesian coordinates of the host molecule CB8 in .gro format.

2d_microstructures.h5

Feb 15, 2021 - 2d microstructure data

Hierarchical Data Format - 967.9 MB -

hdf5 file containing all the data

compute_regression_data.py

Feb 15, 2021 - 2d microstructure data

Python Source Code - 2.3 KB -

code to recompute/reproduce the data used for the regression problem

example_data_access.py

Feb 15, 2021 - 2d microstructure data

Python Source Code - 1.9 KB -

an example on how to access data stored in the hdf5 file

processing_functions.py

Feb 15, 2021 - 2d microstructure data

Python Source Code - 3.8 KB -

dependency file for 'compute_regression_data.py'

PN 3-1(Universität Stuttgart)

Feb 15, 2021

Processing Uncertain Microstructural Data: The projects objective is to relate image-based data of stochastic microstructures to their quantities of interest. The data consists mainly of microstructure images, corresponding material properties and features deployed in machine lea...

DoubleDecoupling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 291.5 MB -

Contains simulation data (in-/output, scripts) from alchemical double decoupling

UmbrellaSampling.tar.gz

Nov 25, 2021 - Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'

Gzip Archive - 3.4 MB -

Contains simulation data (in-/output, scripts) from Umbrella Sampling

CB7.gro

Jan 16, 2022 - Supplementary material for 'Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange'

Unknown - 5.6 KB -

Cartesian coordinates of the host molecule CB7 in .gro format.