A pymol command collection to sketch CGO
Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics...
A script to build reference datasets for training neural network potentials from given LAMMPS tra...
PyMC Example Notebooks
Generate possible conformations for small molecules for subsequent semi-empirical optimization.
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure pr...
Geometry Processing Library for Python
N-Dimensional MD engine with symmetry group constraints written in C
Python bindings for the MUMPS package MUMPS: a parallel sparse direct solver
The python library for the OLCAO package
Tools for generating hydrogen-bond interaction visualizations from Hbind
A collection of PyMOL plugins to visualize atomic bonds.
Bayesian Optimization of MEMs design
Control PyMOL sessions via IPython