Search Packages

molify

Create atomistic structures with ASE, rdkit and packmol

dftd3

Library first implementation of the D3 dispersion correction

deepmd-kit

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

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

atomistics

Interfaces for atomistic simulation codes and workflows

pygfnff

A Python Library for GFN-FF.

structuretoolkit

build, analyse and visualise atomistic structures for materials science

opengsq

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

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

vpmdk

Run machine-learning potentials using VASP style inputs.

thunder-ase

The interface of ASE for FIREBALL.

asedftk

DFTK-based calculator for ASE

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)

colourswatch

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

deepmd-kit-cu11

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

eam-cream-python

CREAM — Compute-shader Rust EAM Atomistics

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

gdpx

Generating Deep Potential with Python

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.

pysktb

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

ase-notebook

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

batoms

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

ase-quantumespresso

ASE calculators for Quantum ESPRESSO