TY - GEN
A1 - Grandel, Jonas
A1 - George, Janine
T1 - Mace-mp-03b Phonon Benchmark
N2 - This repository contains phonon calculations and evaluations for the MACE MP-0b3 model. First release of the scripts used for the phonon benchmark in the paper benchmarking the MACE-MP-03b model. See https://arxiv.org/abs/2401.00096 for a previous version of the paper. Full Changelog: https://github.com/JaGeo/mace-mp-03b-phonon-benchmark/commits/v0.0.1
KW - Machine Learned Interatomic Potentials
KW - Phonons
KW - Thermal Conductivity
KW - Materials Searches
KW - Foundation Model
PY - 2025
DO - https://doi.org/10.5281/zenodo.15462975
PB - Zenodo
CY - Geneva
AN - OPUS4-63174
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - George, Janine
A1 - Ertural, Christina
T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study. DFT-part
N2 - This repository contains computational data supporting the manuscript titled *“Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”* It includes raw data for vibrational properties, elastic properties and Bonding analysis.
KW - DFT
KW - QHA
KW - Lattice thermal conductivity
KW - Grüneisen parameter
PY - 2025
DO - https://doi.org/10.5281/zenodo.17399975
PB - Zenodo
CY - Geneva
AN - OPUS4-64671
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Bustamante, Joana
A1 - Naik, Aakash
A1 - Ueltzen, Katharina
A1 - Ertural, Christina
A1 - George, Janine
T1 - Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study.
N2 - This repository includes raw data for bonding analysis and lattice thermal conductivity using MLIP-MACE-MP03b, supporting the manuscript “Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study”
KW - DFT
KW - LOBSTER
KW - Lattice thermal conductivity
KW - MLIP
PY - 2025
DO - https://doi.org/10.5281/zenodo.17397456
PB - Zenodo
CY - Geneva
AN - OPUS4-64674
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Janssen, Jan
A1 - George, Janine
A1 - Geiger, Julian
A1 - Bercx, Marnik
A1 - Wang, Xing
A1 - Ertural, Christina
A1 - Schaarschmidt, Joerg
A1 - Ganose, Alex M.
A1 - Pizzi, Giovanni
A1 - Hickel, Tilmann
A1 - Neugebauer, Joerg
T1 - A Python workflow definition for computational materials design
N2 - Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the Python functions represented as nodes in the workflow graph, and (3) a workflow graph stored in the JavaScript Object Notation (JSON). The first version of the PWD supports directed acyclic graph (DAG)-based workflows. Thus, any DAG-based workflow defined in one of the three WfMS can be exported to the PWD and afterwards imported from the PWD to one of the other WfMS. After the import, the input parameters of the workflow can be adjusted and computing resources can be assigned to the workflow, before it is executed with the selected WfMS. This import from and export to the PWD is enabled by the PWD Python library that implements
the PWD in AiiDA, jobflow, and pyiron.
KW - Automation
KW - Workflows
KW - Materials Design
KW - Multi-scale simulation
KW - Digitalization
PY - 2025
DO - https://doi.org/10.5281/zenodo.15516179
PB - Zenodo
CY - Geneva
AN - OPUS4-63233
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Ueltzen, Katharina
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Benner, Philipp
A1 - George, Janine
T1 - Software and data repository: Can simple exchange heuristics guide us in predicting magnetic properties of solids?
N2 - Software and data for the publication "Can simple exchange heuristics guide us in predicting magnetic properties of solids?" Release that corresponds to the first preprint version of the article. Full Changelog: https://github.com/DigiMatChem/paper-exchange-heuristics-in-magnetic-materials/commits/v1.0.0
KW - Magnetism
KW - Machine Learning
KW - Materials Design
KW - Chemically Complex Materials
KW - Sustainable Materials Design
PY - 2025
DO - https://doi.org/10.5281/zenodo.16811104
PB - Zenodo
CY - Geneva
AN - OPUS4-64672
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Ueltzen, Katharina
A1 - George, Janine
T1 - Bonding analysis results for "Chemical ordering and magnetism in face-centered cubic CrCoNi alloy"
N2 - This repository contains the code and data to produce the results of chapter IIIC. Covalent bonding analysis for L12/L10 type configurations of the publication Chemical ordering and magnetism in face-centered cubic CrCoNi alloy by Sheuly Ghosh et al.
KW - Magnetism
KW - Bonding Analysis
KW - Medium Entropy Alloys
PY - 2024
DO - https://doi.org/10.5281/zenodo.11104874
PB - Zenodo
CY - Geneva
AN - OPUS4-59987
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Rosen, Andrew S.
A1 - Gallant, Max
A1 - George, Janine
A1 - Riebesell, Janosh
A1 - Sahasrabuddhe, Hrushikesh
A1 - Shen, Jimmy-Xuan
A1 - Wen, Mingjian
A1 - Evans, Matthew L.
A1 - Petretto, Guido
A1 - Waroquiers, David
A1 - Rignanese, Gian-Marco
A1 - Persson, Kristin A.
A1 - Jain, Anubhav
A1 - Ganose, Alex M.
T1 - Jobflow: Computational Workflows Made Simple
N2 - Jobflow is a free, open-source library for writing and executing workflows. Complex workflows can be defined using simple python functions and executed locally or on arbitrary computing resources using the FireWorks workflow manager.
Some features that distinguish jobflow are dynamic workflows, easy compositing and connecting of workflows, and the ability to store workflow outputs across multiple databases.
KW - Automation
KW - Workflows
KW - Computational Materials Science
PY - 2024
DO - https://doi.org/10.5281/zenodo.10466868
PB - Zenodo
CY - Geneva
AN - OPUS4-59313
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852823
PB - Zenodo
CY - Geneva
AN - OPUS4-57448
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Pauw, Brian Richard
A1 - Laskina, Sofya
A1 - Naik, Aakash
A1 - Smales, Glen Jacob
A1 - George, Janine
A1 - Breßler, Ingo
A1 - Benner, Philipp
T1 - Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"
N2 - Summary:
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:
Paper abstract:
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.
KW - X-ray
KW - Simulation
KW - Scattering
KW - MOUSE
KW - Nanomaterials
KW - XRD
KW - SAXS
KW - PDF
KW - Total scattering
KW - 3D Fourier transform
KW - High resolution
KW - FFT
PY - 2023
DO - https://doi.org/10.5281/zenodo.7764044
PB - Zenodo
CY - Geneva
AN - OPUS4-57207
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)
N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database.
Here we provide the larger computational data JSON files for the rest of the 820 compounds. This file consists of all important LOBSTER computation output files data stored as a dictionary.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7821727
PB - Zenodo
CY - Geneva
AN - OPUS4-57440
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)
N2 - This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of json files. Smaller lightweight JSONS consists of summarized bonding information for each of the compounds. The files are named as per ID numbers in the materials project database.
Here we provide also the larger computational data json files for 700 compounds. This files consists of all important LOBSTER computation output files data stored as dictionary.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7794811
PB - Zenodo
CY - Geneva
AN - OPUS4-57439
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 1)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
Refer to README.md file instructions to reproduce the data.
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852082
PB - Zenodo
CY - Geneva
AN - OPUS4-57441
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 3)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852791
PB - Zenodo
CY - Geneva
AN - OPUS4-57443
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 4)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852798
PB - Zenodo
CY - Geneva
AN - OPUS4-57444
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 2)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852107
PB - Zenodo
CY - Geneva
AN - OPUS4-57442
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - Handling of orbital-resolved "ICOHPLIST.lobster" files from the software Lobster in pymatgen
N2 - Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. This open-source software package powers the Materials Project.
In this particular contribution, the handling of obital-resolved "ICOHPLIST.lobster" files from Lobster was implemented in the software package (github handle: @JaGeo).
KW - Bonding analysis
KW - Density functional theory
PY - 2023
UR - https://github.com/materialsproject/pymatgen/pull/2993
PB - Zenodo
CY - Geneva
AN - OPUS4-57569
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 5)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852806
PB - Zenodo
CY - Geneva
AN - OPUS4-57445
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 6)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852808
PB - Zenodo
CY - Geneva
AN - OPUS4-57446
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - Naik, Aakash
A1 - Ertural, Christina
A1 - Dhamrait, Nidal
A1 - Benner, Philipp
A1 - George, Janine
T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 7)
N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials."
Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID)
KW - Bonding analysis
KW - Automation
KW - Materials Informatics
KW - Computational Chemistry
KW - Database
PY - 2023
DO - https://doi.org/10.5281/zenodo.7852820
PB - Zenodo
CY - Geneva
AN - OPUS4-57447
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Petretto, G.
A1 - Naik, Aakash
A1 - Esters, M.
A1 - Jackson, A. J.
A1 - Nelson, R.
A1 - Dronskowski, R.
A1 - Rignanese, G.-M.
A1 - Hautier, G.
T1 - Automated bonding analysis with crystal orbital Hamilton populations (program code LobsterPy)
N2 - This is the code for the program LobsterPy that can be used to automatically analyze and plot outputs of the program Lobster.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://doi.org/10.5281/zenodo.6320074
UR - https://doi.org/10.5281/zenodo.6415169
UR - https://doi.org/10.5281/zenodo.6415336
UR - https://doi.org/10.5281/zenodo.6581118
UR - https://doi.org/10.5281/zenodo.15034145
DO - https://doi.org/10.5281/zenodo.6320073
PB - Zenodo
CY - Geneva
AN - OPUS4-55174
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Naik, Aakash
A1 - Jackson, A. J.
A1 - Baird, S.
T1 - Scripts to reproduce "Automated bonding analysis with crystal orbital Hamilton populations"
N2 - This repo allows to recreate our publication: https://doi.org/10.1002/cplu.202200123 In contrast to 0.2.2, we fixed an issue with absolute path.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://github.com/JaGeo/LobsterAutomation
UR - https://doi.org/10.5281/zenodo.6421928
UR - https://doi.org/10.5281/zenodo.6595062
UR - https://doi.org/10.5281/zenodo.6599556
UR - https://doi.org/10.5281/zenodo.6674670
UR - https://doi.org/10.5281/zenodo.6704163
DO - https://doi.org/10.5281/zenodo.6421927
PB - Zenodo
CY - Geneva
AN - OPUS4-55177
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
A1 - Naik, Aakash
T1 - DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase"
N2 - DFT raw data for the publication https://doi.org/10.1039/D2TC01773C
It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method.
KW - DFT
KW - Phonons
KW - Structure prediction
PY - 2022
DO - https://doi.org/10.5281/zenodo.5942729
PB - Zenodo
CY - Geneva
AN - OPUS4-55417
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - Raw data for "Automated bonding analysis with crystal orbital Hamilton populations"
N2 - Raw data corresponding to the following paper: 10.1002/cplu.202200123.
KW - Automation
KW - High-throughput computations
KW - Bonding analysis
PY - 2022
UR - https://doi.org/10.5281/zenodo.6373369
DO - https://doi.org/10.5281/zenodo.6373368
PB - Zenodo
CY - Geneva
AN - OPUS4-55175
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -
TY - GEN
A1 - George, Janine
T1 - DFT-based Phonon-computations for "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity"
N2 - These are the harmonic phonon and Grüneisen parameter computations for the publication "Considering the Role of Ion Transport in Diffuson-Dominated Thermal Conductivity" (https://doi.org/10.1002/aenm.202200717). VASP and Phonopy outputs are included in this data set.
KW - Thermal conductivity
KW - Phonons
PY - 2021
DO - https://doi.org/10.5281/zenodo.5116360
PB - Zenodo
CY - Geneva
AN - OPUS4-55168
LA - eng
AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany
ER -