Ase Python Packages

deepmd-kit

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

molify

Create atomistic structures with ASE, rdkit and packmol

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dftd3

Library first implementation of the D3 dispersion correction

opengsq

Python library designed for querying game servers. It supports 50+ query protocols and has been downloaded over 106,000 times.

structuretoolkit

build, analyse and visualise atomistic structures for materials science

atomistics

Interfaces for atomistic simulation codes and workflows

pydseamslib

Python bindings to seams-core

pygfnff

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

pyiron

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

pygfn0

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

amorphgen

A Python package for amorphous structure generation by melt-quench simulation and random placement.

reactiontools

A centralised set of tools for looking at TS and NEB calculations

gdpx

Generating Deep Potential with Python

vpmdk

Run machine-learning potentials using VASP style inputs.

colourswatch

Use this module to read, and write to a number of colour palette file formats

organisms

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)

thunder-ase

The interface of ASE for FIREBALL.

asedftk

ASE-compatible calculator for DFTK

deepmd-kit-cu11

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

ase-rsirfo

Restricted-Step Image Rational Function Optimisation (RS-I-RFO) implemented as a drop-in ase.optimize subclass.

maze-sim

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.

chemflow-client

Python client and Jupyter widget for conversational 3D molecular editing with ChemFlow.

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).