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