hoelzerC

Physicist working on hybrid models combining Quantum Chemistry and Machine Learning

Pinned Repositories

confrank
ConfRank - Enhancing conformer ranking using pairwise training
Language:Python3 1 00
dxtb
Efficient And Fully Differentiable Extended Tight-Binding
Language:Python71 5 4211
lnqm
Large scale lanthanoid dataset
Language:Python6 2 13
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran591 33 503148
AIMNet2
Language:Python0 0 00
dxtb
Efficient And Fully Differentiable Extended Tight-Binding
Language:Python00
Folder-Structure-Conventions
Folder / directory structure options and naming conventions for software projects
00
hoelzerC
0 1 00
orca_generator
Facilitate the setup for ORCA calculations
Language:Python1 1 00
Python_OOP
Language:Jupyter Notebook1 2 00

hoelzerC's Repositories

hoelzerC/orca_generator
Facilitate the setup for ORCA calculations
Language:Python1 1 00
hoelzerC/Python_OOP
Language:Jupyter Notebook1 2 00
hoelzerC/AIMNet2
Language:Python0 0 00
hoelzerC/dxtb
Efficient And Fully Differentiable Extended Tight-Binding
Language:Python00
hoelzerC/Folder-Structure-Conventions
Folder / directory structure options and naming conventions for software projects
00
hoelzerC/hoelzerC
0 1 00
hoelzerC/smi2xyz
Conversion of SMILES to xyz
Language:Python0 1 01
hoelzerC/starter-hugo-academic
🎓 Hugo Academic Theme 创建一个学术网站. Easily create a beautiful academic résumé or educational website using Hugo, GitHub, and Netlify.
Language:Jupyter Notebook0 0 00
hoelzerC/tblite
Light-weight tight-binding framework
Language:Fortran0 0 00
hoelzerC/wowchemy-hugo-themes
🔥 Hugo website builder, Hugo themes & Hugo CMS. No code, build with widgets! 创建在线课程，学术简历或初创网站。
Language:HTML0 0 00
hoelzerC/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00