Stars
A DEM toolkit for rapid simulation & quantitative analysis of granular systems
Interoperability tool for running DEM simulation
analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems
Automatic MARTINI parametrization of small organic molecules
Random Sphere Packing Simulation in Box and Cylinders
Simulate the formation of three-dimensional packings of spherical and non-spherical (regular and irregular) particles with prescribed size distributions.
Python package for building coarse-grained models using the Iterative Boltzmann Inversion (IBI) and Inverse Monte Carlo (IMC) methods
A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
RadonPy is a Python library to automate physical property calculations for polymer informatics.
A collection of scripts for producing and analyzing simulations, for computational materials science.
sample images, examples, and speed tests for trackpy
A Python package that aims to characterise the dynamics of local chemical environments from Molecular Dynamics trajectories of proteins and other biomolecules. Public mirror of https://gitlab.jsc.f…
python simulation interface for molecular modeling
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
gillespie algorithm that compute the evolution of the crosslinking of a polymer.
Codes for the prediction of aging and pyrolysis behavior of cross-linked polymers
A package of tools for automating the file preparation for the LAMMPS fix bond/react.
Repository supporting the manuscript: Geometrically-frustrated interactions drive structural complexity in amorphous calcium carbonate.
Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals and analysing crystal databases using machine-learning.
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
Applying machine learning algorithms to disk drive reads
A Python implementation of global optimization with gaussian processes.
ALiPy: Active Learning in Python is an active learning python toolbox, which allows users to conveniently evaluate, compare and analyze the performance of active learning methods.
🔺 Ternary plotting library for python with matplotlib
ParaMonte: Parallel Monte Carlo and Machine Learning Library for Python, MATLAB, Fortran, C++, C.
Polymer Self-Consistent Field Theory (C++/CUDA version)