sli259's repositories
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
cp2kdata
cp2k postprocessing tools
data-science-complete-tutorial
For extensive instructor led learning
handson-ml
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MDBenchmark
Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
PyXtal
A code to generate atomic structure with symmetry
Random-Forest-Regression
A simple implementation of Random Forest Regression in python.
RASPA2
NO LONGER UPDATED. Use the official repository.
RASPA2-1
Classical molecular simulation code
Topological_Analysis
Topological analysis for Li local space, site, pathway in crystal structures
xray-scattering-tools
Scripts to analyze data from synchrotron X-ray scattering measurements