Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods

Practical Cheminformatics Tutorials

Well-documented Python demonstrations for spatial data analytics, geostatistical and machine learning to support my courses.

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

A curated list of awesome Read the Docs projects

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

This is the 1st part of project PPP-Prediction Properties of Polymers, and this work predicts Tg of polyimides using GNN, while more than 8,000,000 Tg data being predicted.

🚂 Python API for Emma's Markov Model Algorithms 🚂

updated constant potential plugin for LAMMPS

Constant potential method in LAMMPS

Homebrew formula for rdkit

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

Neural Network predicts ion concentration profile under nanoconfinement

An interactive structure/property explorer for materials and molecules

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

🔥 Use pre-trained models in PyTorch to extract vector embeddings for any image

python simulation interface for molecular modeling

Python Bindings for the LAMMPS open source MD/DEM simulator

2D and 3D Voronoi tessellations: a python entry point for the voro++ library

A set of tools for characterizing and analying 3D images of porous materials

Porosity analysis tool

pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.

Codebase for Time-series Generative Adversarial Networks (TimeGAN) - NeurIPS 2019

Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.github.io/teaching.html)