https://github.com/deepmodeling/deepmd-kit

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

ase c computational-chemistry cpp cuda deep-learning deepmd ipi jax lammps materials-science molecular-dynamics nodejs paddle potential-energy python pytorch rocm tensorflow

Last synced: 13 May 2025

https://github.com/pyiron/pyiron

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

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Last synced: 11 Mar 2026

https://github.com/dftd4/dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

ase computational-chemistry dispersion-correction fortran-package-manager pyscf qcschema quantum-chemistry

Last synced: 08 Mar 2026

https://github.com/beautiful-atoms/beautiful-atoms

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

3d ase atomic atoms blender crystal molecule protein pymatgen python rendering ribbon-diagram

Last synced: 12 Apr 2025

https://github.com/DataAction/AdoNetCore.AseClient

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

ado-net ase connectionstrings dbprovider driver netcore netcore2 sap sybase tds

Last synced: 18 Apr 2025

https://github.com/dftd3/simple-dftd3

Library first implementation of the D3 dispersion correction

ase computational-chemistry dispersion-correction pyscf qcschema quantum-chemistry

Last synced: 25 Jan 2026

https://github.com/hsulab/gdpy

Generating Deep Potential with Python

ase automation lammps machine-learning-interatomic-potential molecular-dynamics monte-carlo

Last synced: 08 Apr 2026

https://github.com/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.

ase cp2k cpmd kernel-regression kernel-ridge-regression lammps molecular-dynamics multivariate-regression parameter-sweep polynomial-regression postprocessing preprocessing python quantum-espresso quasi-harmonic-approximation radial-basis-function radial-distribution-function radial-pair-correlation-function sqlite

Last synced: 14 Oct 2025

https://github.com/hrbrmstr/swatches

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

aco ase rstats rstats-package swatch swatches

Last synced: 16 Mar 2025

https://github.com/santoshkumarradha/pysktb

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

ase atomic-simulation-environment band-structure computational-physics condensed dft electronic-structure electronic-structure-calculations hamiltonian physics pymatgen python quantum slater-koster tight-binding topological-insulator topological-insulators topology

Last synced: 15 Apr 2025

https://github.com/joanroig/palette-studio

🖌️ Palette Studio lets you import, edit, and export color palettes across Procreate swatches, Adobe ASE, and more on web, desktop, and CLI. Previously known as "Swatches to ASE".

adobe affinity affinity-designer ase color-palette colors designer github-pages illustrator palette photoshop procreate swatch swatches webapp

Last synced: 31 Jan 2026

https://github.com/dagronf/colorpalettecodable

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

aco adobe ase clr ggr gradient ios macos nscolorlist palette swift tvos

Last synced: 21 Jun 2025

https://github.com/joanroig/swatches-to-ase

🖌️ Convert Procreate Swatches files to ASE format (Adobe Swatch Exchange). Can be used for importing Procreate palettes into Photoshop or other programs like Illustrator or Affinity Designer.

adobe affinity affinity-designer ase color-palette colors designer illustrator palette photoshop procreate swatch swatches

Last synced: 06 Oct 2025

https://github.com/chrisjsewell/ase-notebook

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

ase jupyter-notebook notebook pymatgen-structures svg threejs visualisation

Last synced: 23 Jul 2025

https://github.com/opengsq/opengsq-python

Python library designed for querying game servers. It supports 24 different query protocols and has been downloaded over 34,000 times.

ase asyncio doom3 eos fivem game game-server-query gamespy minecraft opengsq python quake server-query source teamspeak3 unreal2

Last synced: 05 May 2025

https://github.com/superstar54/blase

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

ase atoms blender molecule python

Last synced: 11 Oct 2025

https://github.com/superstar54/xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

ase dft dos neb quantum-espresso

Last synced: 08 Jan 2026

https://github.com/zincware/rdkit2ase

Create atomistic structures with ASE, rdkit and packmol

ase packmol rdkit

Last synced: 22 Jul 2025

https://github.com/pyiron/structuretoolkit

build, analyse and visualise atomistic structures for materials science

ase atomistic materials-science pyiron

Last synced: 13 Feb 2026

https://github.com/opengsq/opengsq-dotnet

.NET library designed for querying game servers. It supports 23 different query protocols and has been downloaded over 2,300 times.

ase csharp doom3 eos fivem game game-server-query gamespy minecraft opengsq quake server-query source teamspeak3 unreal2

Last synced: 24 Apr 2025

https://github.com/ireaml/compchem_toolkit

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

ab-initio ase computational-chemistry dft materials-informatics pymatgen python3 vasp

Last synced: 05 Jan 2026

https://github.com/blenderskool/ase-swatch

Create Adobe Swatch Exchange (ASE) Files for colors and palette

ase create library palette swatch

Last synced: 12 Apr 2025

https://github.com/marcauberer/adobe-color-tool

🎨 Android library for importing / exporting colors as ACO & ASE files

aco adobe android ase rgb

Last synced: 03 Jul 2025

https://github.com/fhpythonutils/colourswatch

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

acbl ase colors colour-palette colour-swatch gpl pal python python3 skp spl swatch xml

Last synced: 11 Apr 2025

https://github.com/artstorm/ase-spline-import

LightWave 3D Modeler LScript. Imports splines into modeler from Autodesk’s ASCII Scene Export. Great when you have styled hair guides in an external application.

ase importer lightwave lightwave3d lscript plugin spline

Last synced: 19 Mar 2026

https://github.com/finefindus/adobe-swatch-exchange-rs

A small, dependencies-free Rust library for writing and reading from .ase (Adobe Swatch Exchange) files.

adobe-swatch-exchange ase library palette rust rust-lang

Last synced: 13 May 2025

https://github.com/santoshkumarradha/pyquestaal

Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.

ase atomic-simulation-environment condensed-matter-physics dft electronic-structure gw physics pymatgen python qsgw questaal

Last synced: 22 Apr 2025

https://github.com/hiirotsuki/aseconv

Adobe ASE & ACO color palette conversion

adobe-aco adobe-ase ansi-c ase gimp-palette

Last synced: 11 Mar 2026

https://github.com/superstar54/ase-quantumespresso

ASE calculators for Quantum ESPRESSO

ase espreso quantum

Last synced: 04 Feb 2026

https://github.com/ahuge/ase_parser

Adobe Swatch Exchange file format parser written using the python construct library.

adobe adobe-swatch-exchange ase binary-parser construct python

Last synced: 14 Jul 2025

https://github.com/liugaoyong/pygfn0

Python wrapper for GFN0 based on F2PY. https://pypi.org/project/pygfn0

ase atomic-simulation-environment chemistry gfn0-xtb molecule python single-point-energy xtb

Last synced: 19 Jun 2026

https://github.com/liugaoyong/pygfnff

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

ase atomic-simulation-environment chemistry gfn-ff molecule python single-point-energy xtb

Last synced: 17 May 2026

https://github.com/stefanopaolonii/pacman

Progetto Pac-man per Scheda LandTiger,sviluppato come parte del corso "Architetture dei Sistemi di Elaborazione".

architettura-dei-sistemi-di-elaborazione ase computer-architecture pacman pacman-projects

Last synced: 08 Mar 2026

https://github.com/setanarut/aseplayer

Aseprite animation player for Ebitengine

2d-graphics ase aseprite decoder ebiten ebitengine go golang parser player sprite-animation

Last synced: 08 Feb 2026

https://github.com/bsnext/mta-ase-query

Node.JS library for send requests to MTA:SA servers and get basic info.

ase mta mtasa multitheftauto nodejs query server typescript

Last synced: 17 Mar 2026

https://github.com/grimme-lab/confrankplus

ConfRank+: Extending Conformer Ranking to Charged Molecules

ase atomistic-machine-learning atomistic-modelling censo charge-model chemoinformatics computational-chemistry conformer-scoring conformer-search crest energy-prediction graph-neural-network machine-learning organic-chemistry pairwise-training pytorch torchscript

Last synced: 13 May 2026

https://github.com/mmitch/talk-ase

Vortrag: TDD, Clean Code, Software Craftmanship und so’n Zeug

ase bullshit-bingo clean-code talk tdd

Last synced: 19 Jul 2025

https://github.com/egressks/safe-locker

safelocker is a secure and encrypted storage application that enables users to store and manage sensitive information like passwords, contacts, media, documents, and confidential notes. It ensures top-tier security with encryption, authentication, and cloud backup options.

ase encryption-decryption expo-cli jwt-authentication mysql nodejs react-native tawilwindcss

Last synced: 06 May 2026

https://github.com/pokipoi/ase2xls

adobe ase aco trans to excel

ase notion photoshop

Last synced: 18 Apr 2026

https://github.com/hello-qm/catgo-lrg

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.

ase catalysis computational-chemistry cp2k dft hpc llm-agent materials-science orca pymatgen structure-viewer sveltekit tauri threejs vasp

Last synced: 16 May 2026

https://github.com/asif-iqbal-bhatti/vasp-grace-tensorpotential

A wrapper to use GRACE MLIP as a drop-in replacement for VASP backend

ase grace-tensorpotential mace-torch mlip vasp

Last synced: 25 Apr 2026

https://github.com/unculturedcreations/g-xtb

Explore g-xTB, a semiempirical quantum mechanical method for efficient property approximation. Perfect for Linux users. Join the development on GitHub! 🚀🌐

ase computational-chemistry dft federation gaussian16 go grrm library oidc saml2 sqm tight-binding trading websocket wrapper xtb xtb-client xtb-trading

Last synced: 25 Aug 2025

https://github.com/chazeon/ase-docset

ase docset documentation molecular-dynamics quantum-chemistry

Last synced: 23 Mar 2025

https://github.com/siyu-hu/relaxdiff

Diff two crystal structures, surface every change (displacement, bonds, coordination, cell, symmetry), and read an LLM narrative explaining whether the DFT relaxation looks reasonable. CIF / POSCAR / extxyz.

3dmol ase computational-materials-science crystal-structure dft llm materials-informatics materials-science pymatgen quantum-espresso relaxation spglib structure-comparison structure-diff vasp

Last synced: 01 Jun 2026