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Ase Python Packages

Python packages with the GitHub topic ase. Sorted by relevance, with stars and monthly downloads.
zincware
molify

Create atomistic structures with ASE, rdkit and packmol

23K 25 2
dftd3
dftd3

Library first implementation of the D3 dispersion correction

20K 81 36
deepmodeling
deepmd-kit

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

12K 2K 611
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

9K 215 62
pyiron
atomistics

Interfaces for atomistic simulation codes and workflows

4K 10 4
pyiron
structuretoolkit

build, analyse and visualise atomistic structures for materials science

3K 8 1
opengsq
opengsq

🐍 OpenGSQ - Python library for querying game servers

2K 39 11
ss0832
ase-rsirfo

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

2K 0 0
LiuGaoyong
pygfnff

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

2K 2 1
pyiron
pyiron

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

1K 452 55
klxuyfk
vpmdk

Run machine-learning potentials using VASP style inputs.

1K 5 0
LiuGaoyong
pygfn0

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

972 2 1
mfherbst
asedftk

DFTK-based calculator for ASE

812 2 0
GardenGroupUO
organisms

This program is designed to perform a genetic algorithm global optimisation for nanoclusters.

793 8 5
thunder-dft
thunder-ase

ASE calculator interface for FIREBALL code

714 4 2
FHPythonUtils
colourswatch

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

669 3 1
beautiful-atoms
batoms

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

493 191 28
deepmodeling
deepmd-kit-cu11

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

430 2K 611
superstar54
ase-quantumespresso

ASE Calculators for Quantum ESPRESSO

384 2 0
kul-group
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.

376 21 2
SMTG-Bham
amorphgen

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

362 1 0
ss0832
eam-cream-python

Compute-shader Rust EAM Atomistics — GPU-accelerated molecular dynamics force engine

351 0 0
superstar54
xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

348 17 9
chrisjsewell
ase-notebook

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

316 36 10
    • Data from PyPI, GitHub, ClickHouse, and BigQuery