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deepmd-kit

deepmodeling /deepmd-kit

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

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

UpdatedMar 14, 2025
Python

pyiron

pyiron /pyiron

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

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

UpdatedMar 15, 2025
Jupyter Notebook

dftd4

dftd4 /dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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

UpdatedFeb 14, 2025
Fortran

beautiful-atoms /beautiful-atoms

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

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

UpdatedJan 25, 2025
Python

DataAction /AdoNetCore.AseClient

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

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

UpdatedFeb 11, 2025
C#

XYIheng /MobileAppTesting

Mobile App Analysis and Testing Literature

fse android-applications android-testing gui-testing ase icse issta

UpdatedFeb 28, 2025

PySAGES

SSAGESLabs /PySAGES

Python Suite for Advanced General Ensemble Simulations

python openmm hacktoberfest enhanced-sampling ase gpu-support jax collective-variables hoomd-blue scientific-machine-learning miccom pysages

UpdatedFeb 17, 2025
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.

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

UpdatedJul 30, 2024
Python

GDPy

hsulab /GDPy

Generating Deep Potential with Python

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

UpdatedMar 16, 2025
Python

millionart /NodesDifferencesBetweenShadergraphAndAmplifyShaderEditor

Nodes Differences Between Shadergraph And AmplifyShaderEditor

unity shader ase shadergraph amplifyshadereditor

UpdatedAug 23, 2024
GLSL

dftd3 /simple-dftd3

Library first implementation of the D3 dispersion correction

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

UpdatedDec 20, 2024
Fortran

hrbrmstr /swatches

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

rstats swatches aco swatch ase rstats-package

UpdatedApr 2, 2022
R

Ashung /import-colors-sketch

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

palette sketch clr sketch-plugin sketch-app swatches aco sketch-plugins act ase sketch-theme sketch-color-variables

UpdatedSep 21, 2022
JavaScript

pysktb

santoshkumarradha /pysktb

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

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

UpdatedSep 19, 2023
Python

dagronf /ColorPaletteCodable

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

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

UpdatedMar 16, 2025
Swift

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.

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

UpdatedOct 17, 2024
TypeScript

opengsq-python

opengsq /opengsq-python

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

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

UpdatedFeb 15, 2025
Python

chrisjsewell /ase-notebook

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

svg threejs notebook jupyter-notebook visualisation ase pymatgen-structures

UpdatedDec 8, 2022
Python

QuantumMisaka /ATST-Tools

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

abacus tst ase neb dimer sella

UpdatedMar 10, 2025
Python

RoyCurtis /ASE2GIMP

Updated version of Chris Mohler's python-fu script, to import ASE (Kuler, Color CC) palettes into GIMP

gimp gimp-plugin ase adobe-swatch-exchange python-fu kuler color-creative-cloud

UpdatedMar 1, 2018
Python

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