TY - GEN
A1 - George, Janine
T1 - JaGeo/Advanced_Jobflow_Tutorial: v.0.1.0
N2 - This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers.
This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc.
This tutorial is also connected to google collab so that you can execute the code via their services.
Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html
KW - Automation
KW - Computational Materials Science
PY - 2023
UR - https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html
DO - https://doi.org/10.5281/zenodo.8004401
PB - Zenodo
CY - Geneva
AN - OPUS4-57588
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 - 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 - 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 - 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 -
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 - 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 - 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 - 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 -