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Part 2 - HDNNP files for the first part of the Strecker synthesis for all active learning cycles
No full textThis dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. The construction of a high-dimensional neural network potential (HDNNP) able to determine the free energy profile of the first part of the Strecker synthesis was done in an active learning process. This required fitting HDNNPs, the propagation of molecular dynamics (MD) simulation employing umbrella sampling, identifying new structures and the computation of energies and forces with e.g. a DFT method. Finally, a reliable HDNNP and a converged free energy profile is obtained. The four datasets of the dataverse contain separately 1) the input files for FHI-aims and MD simulations, 2) the obtained HDNNPs, 3) the obtained new configurations and 4) the final HDNNP and free energy profile.
The files of this dataset are input and weights files representing high-dimensional neural network potentials (HDNNPs). They are the input files needed to perform a molecular dynamics (MD) simulation with these potentials. The software LAMMPS with the interface n2p2 enables such a simulation. These files are compliant with n2p2 version 2.2.0 (and previous version).
For all 19 active learning cycles 3 HDNNPs are provided.
For each HDNNP the following files are provided:
input.nn: Contains all keywords needed for the preparation, training and prediction mode of the HDNNP. A detailed description of the keywords is found in https://runner.pages.gwdg.de/runner/1.3/
scaling.data: Files is needed to rescale atomic centered symmetry functions in the same way as was defined by the reference dataset.
weights.xxx.data: Contains the weights of the atomic neural network of element with atomic number xxx.
This dateset is part of the dataverse "HDNNP for Strecker synthesis" which contains three other datasets referenced below. Details regarding the DFT code used to generate reference data which are represented by the HDNNPs can be found in the dataset "Input files for DFT calculations and MD simulations
Replication Data for: "Comparison of the solvation models COSMO and EC-RISM for the prediction of photoacidity in aqueous solution"
No full text(Dataset) Optimized structures, input files, and output files with the original data for the calculation of excitation energies and photoacidities
Analysis code for 'Secondary data analysis concerning ambivalence in researchers' attitudes towards data sharing'
No full textThe secondary analysis included in this project explores ambivalence in researchers' attitudes towards data sharing using an existing dataset:
Wilms, Konstantin, Brenger, Bela, Lopéz, Ania, Rehwald, Stephanie, & Stieglitz, Stefan (2020). UNEKE - Umfrage zur Speicherpraxis und Speicherbedarfen für Forschungsdaten. GESIS Datenarchiv, Köln. ZA6981 Datenfile Version 2.0.0, https://doi.org/10.4232/1.13327
In addition to the .sps format, the code is provided in the open .txt format. Further Information on hypotheses and analyses in the files
Love Data Week 2025
No full textDieser Datensatz enthält die Vortrags-Folien des Forschungsdatenservice der TU Dortmund im Rahmen der Love Data Week 2025 vom 10. bis 14. Februar 2025.
Montag 10.02.: Das FDM-Curriculum der UA Ruhr. In diesem kurzen Vortrag wird das FDM-Curriculum der UA Ruhr vorgestellt. Außerdem bieten wir einen Überblick über die Enstehung und Kooperation in der standortübergreifenden Initiative. Die Veranstaltung richtet sich sowohl an potenzielle Teilnehmer:innen der UA Ruhr Universitäten, als auch an interessiertes FDM Personal.
Dienstag 11.02.: Datenschutz to go. Lernen Sie die wichtigsten Aspekte des Datenschutzes kennen und erfahren Sie, worauf Sie bei der Verarbeitung personenbezogener Forschungsdaten unbedingt achten sollten
Mittwoch 12.02.: Tools im FDM. Anhand des Datenlebenszyklus schlagen wir bewährte Software-Lösungen für ein effizientes Forschungsdatenmanagement (FDM) vor.
Donnerstag 13.02.: TUDOdata – Das Datenrepositorium der TU Dortmund. Wir schauen uns das Datenrepositorium TUDOdata der TU Dortmund an. Mit TUDOdata können die Forschenden ihre Forschungsdaten mit Metadaten anreichern um sie zu archivieren, zu teilen und zu publizieren.
Freitag 14.02.: Einverständniserklärungen leicht gemacht.In diesem kurzen Vortrag wird die Einverständniserklärung als rechtliche Grundlage für Forschungsprojekte erklärt. Außerdem gibt es praktische Tipps, wie Forschende die Datenschutzanforderungen bei der Erstellung dieser Erklärungen beachten können. Disclaimer: Es handelt sich bei dem Vortrag nicht um eine formale juristische Beratung.
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RUBNNet4MD: The RUB Neural Networks for Molecular Dynamics Simulations
No full textThis is a program to train Neural Network Potential (NNP) for use in Molecular Dynamics (MD) simulations. The main idea is to use Neural Networks (NN) to learn, for instance, the Potential Energy Surface of the physical system under study. The NNs used here are based on the high-dimensional atomic NNs proposed by J.Behler and M.Parrinello, Phys. Rev. Lett 98, 14601 (2007). More infos can be found in the documentation (see the doc.pdf file in the doc directory)
euroSAMPL1 challenge data and analysis
No full textThis dataset contains following subfolders:
Compounds: The compounds for which the pKa value had to be predicted
Experimental_data: Data from Sirius T3 measurements
Template: Empty submission template as supplied to participants
Submissions: Metadata, submitted values and optional raw data supplied by the participants and their individual evaluation
Analysis: Statistical analysis of all submission
Emanuel Aloys Förster's "Practical Examples" (1818)
No full textThis modern edition of Emanuel Aloys Förster's "Practical Examples" (1818) is intended for students of thoroughbass. It is given in various formats:
Volume 1.1: Original Exercises
Volume 1.2: Editorial Solutions
Volume 2.1: Exercises in Easier Keys
Volume 3.2: Editorial Solutions
Volume 3.1: Exercises without Soprano
All files are given in PDF, Sibelius, and musicxml formats
F. J. Fétis "Solfèges progressifs" (1834): A Digital Edition
No full textSibelius, musicxml, and mp3 files of Fétis "Solfèges progressifs" (1834). The mp3 files pan between accompaniment and solo voice so the listener can practice with or without the solo voice
Replication Data for "Dynamics of purification in Cu2O"
No full textReplication Data for: "Dynamics of purification in Cu2O"
Raw and processed data as well as fit results shown in "Dynamics of purification in Cu2O".
Rydberg excitons in the semiconductor Cu2O were shown to be highly efficient in neutralizing and screening charged impurities, which is referred to as purification.
We investigate the dynamics of this process, using a pump - probe experiment with improved temporal resolution of 15 ns. We analyze the transient absorption of Rydberg excitons and uncover five different physical mechanism that influence it. Further, we compare the impact of excitons and an electron-hole plasma on the purification process.
A thorough discussion of the analysis is given in the related publication.
Files contain the data shown in figures 2-6 of the publication in ASCII format. No special software needed.
The following files include time-resolved transients for a probe laser resonant with the 10P exciton and a pump laser at 16P exciton at varying probe laser powers.
Fig 2a
The first column contains the time-axis in microseconds.
2nd and 3rd columns contain the amplitude of the change in absorption of 10P (2nd column) and 12P (3rd column) as a function of time (1st column).
Fig 2b
1st and 4th columns contain the time-axis in microseconds.
2nd column: Total Amplitude of transients at end of pump pulse in 1/mm:
5th column: Total fit
Columns 6 to 10: Amplitude of single relaxation channels as a function of time (4th column).
Fig 3a/b
The first column contains the time-axis in microseconds.
The following columns contain the amplitude of the change in absorption of the probe laser, measured as - \Delta \alpha, in 1/mm for different probe intensities in an increasing order. The probe intensity for each column is given in the third row.
Fig 4 a/b
The first column contains the time-axis in microseconds.
The following columns contain the amplitude of the change in absorption of the probe laser, measured as - \Delta \alpha, in 1/mm for different green laser intensities (above band gap excitation) in an increasing order. The green laser intensity for each column is given in the third row.
Fig 3c:
First column: Probe laser intensity in mW/cm^2
Following columns: Amplitudes of transients at end of pump pulse in 1/mm:
2nd column: Total Amplitude,
3rd and 4th column: A2 and Fit Error,
5th and 6th column: A3 and Fit Error,
7th and 8th column: A4 and Fit Error,
9th and 10th column: A5 and Fit Error,
11th and 12th column: A1 and Fit Error
Fig 3d :
First column: Probe laser intensity in mW/cm^2
Following columns: Decay rates of transients at end of pump pulse in 1/us:
2nd and 3rd column: Rate R2 and Fit Error,
4th and 5th column: R3 and Fit Error,
6th and 7th column: R4 and Fit Error,
8th and 9th column: R5 and Fit Error.
Fig 4c:
First column: Green intensity in mW/cm^2
Following columns: Amplitudes of transients at end of pump pulse in 1/mm:
First column: Total amplitude,
2nd and 3rd column: A2 and Fit Error,
4th and 5th column: A3 and Fit Error,
6th and 7th column: A4 and Fit Error,
8th and 9th column: A1
Fig 4d:
First column: Green intensity in mW/cm^2
Following columns: Decay rates of transients at end of pump pulse in 1/us:
2nd column and 3rd: R2 and Fit Error,
4th and 5th column: R3 and Fit Error,
6th and 7th column: R4 and Fit Error
Fig 5a
1st column: Sum of absorbed green laser intensity and constant probe laser intensity in mW/cm^2
2nd column: Total amplitude of transients at end of pump pulse in 1/mm as a function of increasing green laser intensity with constant probe laser intensity (1st column).
3rd column: Absorbed probe laser intensity in mW/cm^2
4th column: Total amplitude of transients at end of pump pulse in 1/mm as a function of absorbed probe laser intensity (3rd column).
Fig 5b
Same as 5a but with A1
Fig 5c
Same as 5b, but with A2
Fig 5d
Same as 5c, but with A3
Fig 5e
Same as 5d, but with A4
Fig 6a
1st column: Sum of absorbed green laser intensity and constant probe laser intensity in mW/cm^2
2nd column: Decay rate R2 of transients in 1/us as a function of increasing green laser intensity with constant probe laser intensity (1st column).
4th column: Absorbed probe laser intensity in mW/cm^2
5th column: Decay rate R2 of transients in 1/us as a function of absorbed probe laser intensity (4th column).
Fig 6b
Same as 6a, but with R3
Fig 6c
Same as 6a, but with R4<br
C. P. E. Bach-Niels Schiørring Chorale Book
No full textThis data set contains facsimiles, modern versions, worksheets, and audio files related to a chorale book published by Niels Schiørring (1743–1789). Schiørring was a friend, pupil, and collaborator of C. P. E. Bach (1714–1788), who was likely responsible for most of the harmonization in Schiørring's chorale book. Because of Bach's involvement, this collection takes on a special significance in chorale harmonization pedagogy in J. S. Bach's cirlce. Schiørring published the chorale book in three versions: (1) SATB vocal parts; (2) organ accompaniment; and (3) chorale melody with figured bassline. The .dorico file can be opened with the commercial program Dorico. Other file formats can be found at https://github.com/Chorale-Corpus/Schiorring