ase 开源项目推荐（224 个）

deepmodeling /deepmd-kit

多体势能表示和分子动力学的深度学习软件包

pyiron /pyiron

pyiron - 面向计算材料科学的集成开发环境（IDE）。

dftd4 /dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Hello-QM /catgo-LRG

用于计算材料科学的人工智能驱动工作台-交互式3D结构查看器、自然语言CatBot助手、视觉DAQ工作流引擎、IPC作业提交。Tauri桌面应用程序，具有SvelteKit前端和FastAPI Python后台。驱动VISP、ORCA、CP 2K、QE、GPAW、DFTB+、SIESTA、LAMMPS。

beautiful-atoms /beautiful-atoms

Python 模块，用于使用 Blender 绘制和渲染美丽的原子和分子。

DataAction /AdoNetCore.AseClient

AdoNetCore.AseClient - a .NET Core DB Provider for SAP ASE

XYIheng /MobileAppTesting

Mobile App Analysis and Testing Literature

SSAGESLabs /PySAGES

Python Suite for Advanced General Ensemble Simulations

chenggroup /ai2-kit

一款面向复杂化学体系研究的命令行与 Python 工具包，融合人工智能 × 从头算方法。

dftd3 /simple-dftd3

Library first implementation of the D3 dispersion correction

hsulab /GDPy

Generating Deep Potential with Python

elcorto /pwtools

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.

millionart /NodesDifferencesBetweenShadergraphAndAmplifyShaderEditor

Nodes Differences Between Shadergraph And AmplifyShaderEditor

santoshkumarradha /pysktb

用于求解斯莱特·科斯特紧约束拓扑哈密顿量的科学Python软件包

dagronf /ColorPaletteCodable

A color palette/gradient reader/writer for a growing set of file formats. Swift (macOS, iOS, tvOS, watchoOS, macCatalyst, Linux)

hrbrmstr /swatches

🎨 Read, Inspect, Manipulate, and Save (ASE-only for save) Color Swatch Files

joanroig /palette-studio

​🖌️ Cross-platform color palette manager for Procreate (.swatches), Adobe (.ase), CSS, Figma, and more. Import, edit, and export across Web, Desktop, Mobile, and CLI. Formerly "Swatches to ASE".

QuantumMisaka /atst-tools

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

Ashung /import-colors-sketch

Import colors from macOS CLR, Photoshop ACO/ACT, Illustrator ASE, GIMP GPL, Sketch, Text file to Sketch color variables.

opengsq /opengsq-python

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