M-R-Schaefer

Doctoral student in theoretical chemistry.

University of StuttgartGermany

Pinned Repositories

HVA
Molecular harmonic vibrational analysis.
Language:Python0 1 00
i-pi
i-PI: a universal force engine
Language:Python00
IPS-Examples
Language:Jupyter Notebook00
IPSuite
Machine Learned Interatomic Potential Tools
Language:Python00
M-R-Schaefer
0 1 00
Molecular_Geometry_Analysis
Simple geometric analysis of coordinate input files
Language:Python1 1 00
personal_website
0 1 00
pytorch_geometric
Geometric Deep Learning Extension Library for PyTorch
Language:Python0 0 00
SCFpy
A simple implementation of the SCF method.
Language:Python0 1 00
trapz_errors
Error analysis for the trapezoidal integration method.
Language:Python00

M-R-Schaefer's Repositories

M-R-Schaefer/Molecular_Geometry_Analysis
Simple geometric analysis of coordinate input files
Language:Python1 1 00
M-R-Schaefer/HVA
Molecular harmonic vibrational analysis.
Language:Python0 1 00
M-R-Schaefer/i-pi
i-PI: a universal force engine
Language:Python00
M-R-Schaefer/IPS-Examples
Language:Jupyter Notebook00
M-R-Schaefer/IPSuite
Machine Learned Interatomic Potential Tools
Language:Python00
M-R-Schaefer/M-R-Schaefer
0 1 00
M-R-Schaefer/personal_website
0 1 00
M-R-Schaefer/pytorch_geometric
Geometric Deep Learning Extension Library for PyTorch
Language:Python0 0 00
M-R-Schaefer/SCFpy
A simple implementation of the SCF method.
Language:Python0 1 00
M-R-Schaefer/trapz_errors
Error analysis for the trapezoidal integration method.
Language:Python00
M-R-Schaefer/umbrella_integration
Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
Language:Python00
M-R-Schaefer/website
Language:Jupyter Notebook0 1 00
M-R-Schaefer/xyz2pov
Converts xyz coordinate files to povray scenes
Language:Python0 2 22