M-R-Schaefer

Moritz R Schäfer's repositories

Simple geometric analysis of coordinate input files

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Molecular harmonic vibrational analysis.

Language:Python010

i-PI: a universal force engine

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Machine Learned Interatomic Potential Tools

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Geometric Deep Learning Extension Library for PyTorch

Language:PythonMIT000

A simple implementation of the SCF method.

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Error analysis for the trapezoidal integration method.

Language:PythonMIT000

Python implementation of the umbrella integration method for potential of mean force (PMF) calculations

Language:PythonGPL-3.0000

Language:Jupyter NotebookMIT010

Converts xyz coordinate files to povray scenes

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