Christina Ertural


Dr. Christina Ertural View Curriculum Vitae (CV) My GitHub Tools

Hi, I’m Chris, scientist in the theoretical and solid-state chemistry community, currently PostDoc in materials chemistry and materials informatics at BAM in Berlin in the junior group of Prof. Janine George and former LOBSTER developer. Here you find for more information about my research.

I was also part of the organizing team behind the Berlin PostDoc Day 2023 as part of the Berlin Science Week 2023 in my role as amateur graphic designer mostly, and I’m active in several small volunteer projects.

My research interests involve different areas of theoretical, quantum and computational chemistry as well as material informatics such as the development of scientific software and improvement of well-established and innovative methods. Another important aspect in my research is the application of different quantum chemical approaches to solid-state and materials chemistry concerning compounds like Zintl phases, especially thermoelectrical materials, cathode and anode materials for battery technology or phase-change materials.

In my postdoc, I’m working on a Python-based software package to automate and accelerate machine-learned interatomic potential fitting and benchmarking with DFT data, in collaboration with the Deringer group from Oxford. We aim to predict phononic properties faster than before for discovering new low thermal conductivity thermoelectric materials.

いつも和独のタンデムパートナーを探しています。(⁠ ⁠ꈍ⁠ᴗ⁠ꈍ⁠)


2nd & 3rd November 2023

Berlin PostDoc Day 2023

The Berlin PostDoc Day 2023 is apporaching fast! This year it is supposed to take place from 2nd to 3rd November 2023. Make sure to register and send your abstract. More information can also be found on Twitter!


13th – 15th September 2023

SALSA Make and Measure 2023: Interfaces

I presented my recent, preliminary results on “Automation of machine learning driven interatomic potential generation for predicting vibrational properties” at the SALSA Make and Measure conference! I had very many very lovely discussions. Photo kindly provided by Aakash Naik :)

7th August 2023

I’m a science girl in a science world: Aqua does science

Blog post by ErrantScience with my “Barbie girl” inspired parody lyrics on the life as a theoretical chemist.

3rd – 6th July 2023

16th International conference on materials chemistry (MC16) at UCD in Dublin

I presented my recent, preliminary results on “Automation of machine learning driven interatomic potential generation for predicting vibrational properties” at the MC16, organized by RSC, at the UCD in Dublin! It was a very unique and nice chance for peer-exchange.

17th April – 6th May 2023

Visit in Oxford

I’m visiting the Deringer group Oxford for three weeks to exchange expertise and experience in the field of automated (high-throughput) DFT calculations and machine-learned interatomic potentials. :D

28th February 2023

RSC Twitter Poster 2023

Find my poster for the #RSCPoster twitter conference here.

The poster even got its own cartoon abstract made by ErrantScience! :)

11th February 2023


My statement text (in German) was featured as part of the celebration of the #WomenInScienceDay at BAM.

29th July 2022

Dissertation published online

My Dissertation (in German)

On the electronic structure of solid-state functional materials and their characterization using local bonding indicators

is now available online.

31st March 2022

Wiley Top Cited Article 2020–2021

The article by Ryky Nelson, Christina Ertural, Janine George, Volker L. Deringer, Geoffroy Hautier and Richard Dronskowski was recognized as #TopCitedArticle in the Journal of Computational Chemistry.

28th March 2022

Inside Back Cover

The article by Jan Hempelmann, Peter C. Müller, Christina Ertural and Richard Dronskowski was featured #OnTheCover (inside back cover) of the Angewandte Chemie April issue.

3rd March 2020

RSC Twitter Poster 2020

Find my poster for the RSC Poster Session 2020 on Twitter.



LobsterPy is an open-source Python-based software package that enables automatic plotting of LOBSTER outputs. Install it by pip install lobsterpy.

// Or clone it from github
git clone

// Then switch to the folder and
pip install .


LOBSTER (Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction) is a quantum-mechanical tool for post-processing plane-wave DFT calculations on solid-state chemistry. Download it from


If you are a very beginner in using command line interfaces (cli) and/or LOBSTER/LobsterPy, I made a GUI for you, providing the very basic functionalities of LobsterPy. Requires a GTK+ 3.0 library or you compile the binary from source. :)


See my publication list on Google Scholar and ResearchGate.

Reviewer for :

How you can contact me

Email ✉
Dr. Christina Ertural
Dr. Christina Ertural
Christina Ertural ✓
時は移り、人も移る。それは 水の流れにも似て、決して とどまる事はない。幼き心は、気高き大志に。幼き恋は、深き慈愛へ。澄んだ水面は 成長をうつす鏡。

© 2023 Christina Ertural