MESS: Modern Electronic Structure Simulations

rule-based virtual polymer library generator

Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools

A collection of demos, vignettes, and tutorials for the polymerist polymer MD package (https://github.com/timbernat/polymerist)

OpenMM implementation of MOFF, MRG-CG, and HPS models.

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

ORB forcefield models from Orbital Materials

wrapper script for molecular modelling powered by CREST/GFN2-XTB and NWChem (DFT)

Differentiable, Hardware Accelerated, Molecular Dynamics

Repository of Quantum Datasets Publicly Available

A deep learning framework for predicting chemical synthesis

This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".

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

Keyring backend, that automatically retrieves credentials for Azure Artifacts.

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

An extremely fast Python package and project manager, written in Rust.

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

FAIR Chemistry's library of machine learning methods for chemistry

Corresponding dataset and tools for the AdsorbML manuscript.

Single source of truth with requirements for pip and conda

FiPy is a Finite Volume PDE solver written in Python

🧊 Show 3D visualizations from PyVista in Streamlit

Library and command-line utility for rendering projects templates.

Allows you to maintain all the necessary cruft for packaging and building projects separate from the code you intentionally write. Built on-top of, and fully compatible with, CookieCutter.

A Python package for performing pore network modeling of porous media

Package conda environments for redistribution