Stars
DFTB+ general package for performing fast atomistic simulations
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Semiempirical Extended Tight-Binding Program Package
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Collection of miscellaneous portable C snippets.
Automated Monte Carlo Conformational Searching with Python
A python module that abstracts common color math operations. For example, converting from CIE L*a*b to XYZ, or from RGB to CMYK
A prototype of the WExplore method for WESTPA
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Parsers and algorithms for computational chemistry logfiles
An awesome repository of all code pertaining to CUDA and our research
Monitor Memory usage of Python code