RadonPy is a Python library to automate physical property calculations for polymer informatics.

Pytorch differentiable molecular dynamics

Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning applications.

Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch

Chromosome polymer simulations and in silico capture experiments

polyGNN is a Python library to automate ML model training for polymer informatics.

A framework for conducting polymer reference interaction site model (PRISM) calculations

A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeability.

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

The Block Copolymer Phase Behavior Database (BCDB)

Polymerization kinetics python package

Code implementation of PolyCL

Python code that can be used to analyze molecular dynamics simulations of proteins/polymers solvated in water. The first and second hydration shells are calculated, the molecular volume, the partial molar volume, and the number of waters associated with each side chain are calculated. This is specifically for PNIPAM but can be modified fairly ea…

LAMMPS tutorials for both beginners and advanced users: the ebook

Playground for Genius Hub scripts and things

Robust simulation software for the comprehensive evaluation of protein electrostatics in unfolded state.

Python package for the definition of materials used during mechanical engineering calculations

Object-Oriented Script to aid in creating LAMMPS data files.

Scripts to mesh rigid nanoparticles for Z1+ algorithm. The scripts here can set up bonds between pairs of constituent atoms.

ANN for data-driven modelling of polymerization processes