TimoSommer

Pinned Repositories

3DSC
Repo for the paper publishing the superconductor database with 3D crystal structures.
Language:Jupyter Notebook15 2 25
cclib
Parsers and algorithms for computational chemistry logfiles
Language:Python336 20 524169
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran595 33 510148
moldoc
Make better chemistry documentation!
Language:Python14 2 10
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Language:Python252 11 20147
pysmiles
A lightweight python-only library for reading and writing SMILES strings
Language:Python149 4 2321
github-slideshow
A robot powered training repository :robot:
Language:Ruby0 1 10
MLFeatures4Materials
A collection of self-implemented features for representing materials and molecules as numerical features for machine learning. Currenly only contains revised autocorrelation (RAC) features.
Language:Python10
MyFirstML
A collection of scripts useful for anyone starting off with machine learning.
Language:Python0 2 00
sciprog_23
Scientific Programming Concepts PH502/ACM40660 Autumn 2023
00

TimoSommer's Repositories

TimoSommer/MLFeatures4Materials
A collection of self-implemented features for representing materials and molecules as numerical features for machine learning. Currenly only contains revised autocorrelation (RAC) features.
Language:Python10
TimoSommer/github-slideshow
A robot powered training repository :robot:
Language:Ruby0 1 10
TimoSommer/MyFirstML
A collection of scripts useful for anyone starting off with machine learning.
Language:Python0 2 00
TimoSommer/sciprog_23
Scientific Programming Concepts PH502/ACM40660 Autumn 2023
00