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

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Python Suite for Advanced General Ensemble Simulations

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

Generating Deep Potential with Python

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

Python library designed for querying game servers. It supports 49 different query protocols and has been downloaded over 80,000 times.

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.

ASE calculator wrapper for g-xTB

Updated version of Chris Mohler's python-fu script, to import ASE (Kuler, Color CC) palettes into GIMP

Create atomistic structures with ASE, rdkit and packmol

Blender ASE Export Script

This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.

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

Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.

A python package to allow .ase and .aseprite files to be loaded into pygame

ASE calculator for RASPA2

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.