A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments
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Updated
May 16, 2015 - Python
A wrapper class being developed to streamline the use of the Turbomole software package on in supercomputing environments
Quantum-chemical insights from deep tensor neural networks
A Python module built for rapid computational screening of catalysts on rigid structures.
Prototyping software for quantum chemistry method development
Framework to build chemistry logfile data repository and access it through web
simpleXYZ -- a simple to use python library for reading and writing .xyz molecule files.
Analysis code for Soleil ARPES Data
Multi-Atom Structure/Selection Toolkit with Interaction Capabilities
screenlamp is a Python toolkit for hypothesis-driven virtual screening
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
Analytical Hessian Fitting schemes for parameterization.
An implementation of machine learning potentials ✨🍰✨
Analysis tools for CP2K and other simulation software
My PhD dissertation
Changes the phases in a Gaussian cube file
Bachelorthesis and beyond in theoretical Chemistry
🎉 Simple restricted Hartree-Fock code in Python
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