Moritz R Schäfer's repositories
Molecular_Geometry_Analysis
Simple geometric analysis of coordinate input files
i-pi
i-PI: a universal force engine
Language:Python000
Language:Jupyter Notebook000
IPSuite
Machine Learned Interatomic Potential Tools
Language:PythonEPL-2.0000
pytorch_geometric
Geometric Deep Learning Extension Library for PyTorch
Language:PythonMIT000
trapz_errors
Error analysis for the trapezoidal integration method.
Language:PythonMIT000
umbrella_integration
Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
Language:PythonGPL-3.0000