🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disorder generation.

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

A deep learning package for many-body potential energy representation and molecular dynamics

Useful scripts in Computaional Material Science.

Interfaces for atomistic simulation codes and workflows

build, analyse and visualise atomistic structures for materials science

Multiscale study of mechanical properties of hydrated calcium silicate with polyethylene aggregates.

Multifunctional geometry optimization tools for quantum chemical calculations

Python library designed for querying game servers. It supports 47 different query protocols and has been downloaded over 74,000 times.

Create atomistic structures with ASE, rdkit and packmol

Python Suite for Advanced General Ensemble Simulations

Artificial Support System

Re-implements Fear Evolved Dodo Wyvern event boss fight mechanics for Scorched Earth

Metropolis-adjusted Langevin Algorithm

Generating Deep Potential with Python

This repository provides a custom optimizer for the Atomistic Simulation Environment (ASE), implementing a Block-BFGS (B-BFGS) algorithm.

Interactive tool to generate beautiful color palettes and themes, exporting projects to Adobe ASE, XAML, AXAML and JSON for use in various applications

A blender addon for the import of atomic structures using the atomic simulation environment (ASE).

pyiron - an integrated development environment (IDE) for computational materials science.