QuantumChemist
Full-stack Quantum Chemist, PostDoc at @BAMresearch, autoplex (github.com/autoatml/autoplex) dev, former LOBSTER (cohp.de) dev.
https://github.com/BAMresearchBerlin, Germany
Pinned Repositories
autoplex
Code for automated fitting of machine learned interatomic potentials.
LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
ADIS2023
Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.
atomate2
atomate2 is a library of computational materials science workflows
ADIS2023
Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.
atomate2
atomate2 is a library of computational materials science workflows
discord_bot_prototype
A very simple prototype for a customized Discord bot.
how-to-validate-potentials
Some tutorial-style examples for validating machine-learned interatomic potentials
LobsterPyGUI
A graphical user interface for LobsterPy
OpenGLaDOS
OpenGLaDOS chatbot using the llama3-70b-8192 and mixtral-8x7b-32768 LLMs.
QuantumChemist's Repositories
QuantumChemist/LobsterPyGUI
A graphical user interface for LobsterPy
QuantumChemist/OpenGLaDOS
OpenGLaDOS chatbot using the llama3-70b-8192 and mixtral-8x7b-32768 LLMs.
QuantumChemist/discord_bot_prototype
A very simple prototype for a customized Discord bot.
QuantumChemist/ADIS2023
Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.
QuantumChemist/atomate2
atomate2 is a library of computational materials science workflows
QuantumChemist/how-to-validate-potentials
Some tutorial-style examples for validating machine-learned interatomic potentials
QuantumChemist/jobflow-remote
jobflow-remote is a Python package to run jobflow workflows on remote resources.
QuantumChemist/learn-relational-databases-by-building-a-mario-database
QuantumChemist/LobsterPy
Package to automatically analyze LOBSTER (cohp.de) runs
QuantumChemist/lua-learning-material
The learning material used for my Lua course
QuantumChemist/phonopy
Phonon code
QuantumChemist/Potato
If you fork this then you can say you forked a potato.
QuantumChemist/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
QuantumChemist/qtoolkit
QuantumChemist/quacc
quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.
QuantumChemist/QuantumChemist
Portfolio
QuantumChemist/QuantumChemist.github.io
GitHub Page
QuantumChemist/GitHubStats
QuantumChemist/HF-ein-Versuch
HF prgramming in python
QuantumChemist/JaGeo.github.io
QuantumChemist/LCSTO
QuantumChemist/lix
Lisp-like functional programming toy language based on compiling to an interpreted lambda calculus.
QuantumChemist/stable-diffusion
QuantumChemist/VASP_LOL
VASP - Localized Orbital Locator
QuantumChemist/autoplex
Code for automated fitting of machine learned interatomic potentials.
QuantumChemist/Learn-Lua
A repository for showcasing my knowledge of the Lua programming language, and continuing to learn the language.
QuantumChemist/wxDragon