ase

There are 2 repositories under ase topic.

deepmd-kit
deepmodeling / deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
deep-learning molecular-dynamics deepmd lammps potential-energy python tensorflow cpp cuda rocm ipi ase computational-chemistry materials-science c nodejs pytorch
Language:C++ 1414
pyiron
pyiron / pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pyiron python molecular-dynamics ab-initio development-environment simulation ide ase hdf5 vasp lammps dft
Language:Jupyter Notebook 349
dftd4
dftd4 / dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
ase computational-chemistry dispersion-correction fortran-package-manager pyscf qcschema quantum-chemistry
Language:Fortran 152
beautiful-atoms / beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
blender rendering molecule atoms 3d ase pymatgen atomic crystal python protein ribbon-diagram
Language:Python 128
DataAction / AdoNetCore.AseClient
AdoNetCore.AseClient - a .NET Core DB Provider for SAP ASE
ase ado-net dbprovider driver sybase sap netcore netcore2 tds connectionstrings
Language:C# 105
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 quantum-espresso lammps ase cp2k cpmd postprocessing preprocessing quasi-harmonic-approximation parameter-sweep radial-basis-function kernel-regression kernel-ridge-regression multivariate-regression polynomial-regression radial-distribution-function molecular-dynamics radial-pair-correlation-function
Language:Python 62
PySAGES
SSAGESLabs / PySAGES
Python Suite for Advanced General Ensemble Simulations
enhanced-sampling gpu-support python miccom pysages collective-variables hoomd-blue scientific-machine-learning openmm hacktoberfest ase jax
Language:Python 57
hrbrmstr / swatches
🎨 Read, Inspect, Manipulate, and Save (ASE-only for save) Color Swatch Files
rstats rstats-package ase aco swatch swatches
Language:R 56
GDPy
hsulab / GDPy
Generating Deep Potential with Python
automation molecular-dynamics monte-carlo lammps ase machine-learning-interatomic-potential
Language:Python 53
millionart / NodesDifferencesBetweenShadergraphAndAmplifyShaderEditor
Nodes Differences Between Shadergraph And AmplifyShaderEditor
ase shader shadergraph unity amplifyshadereditor
Language:GLSL 53
Ashung / import-colors-sketch
Import colors from macOS CLR, Photoshop ACO/ACT, Illustrator ASE, GIMP GPL, Sketch, Text file to Sketch color variables.
sketch-plugin sketch sketch-app sketch-plugins clr aco ase palette swatches act sketch-theme sketch-color-variables
Language:JavaScript 50
dftd3 / simple-dftd3
reimplementation of the DFT-D3 program
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema
Language:Fortran 46
pysktb
santoshkumarradha / pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
topology condensed physics slater-koster tight-binding hamiltonian electronic-structure band-structure topological-insulator python topological-insulators pymatgen computational-physics dft electronic-structure-calculations quantum ase atomic-simulation-environment
Language:Python 46
dagronf / ColorPaletteCodable
A color palette/gradient reader/writer for a growing set of file formats. Swift (macOS, iOS, tvOS, watchoOS, macCatalyst, Linux)
adobe ase palette swift ios macos tvos aco nscolorlist clr ggr gradient
Language:Swift 35
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 procreate illustrator swatches palette colors ase affinity designer photoshop swatch affinity-designer color-palette
Language:TypeScript 31
chrisjsewell / ase-notebook
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
notebook pymatgen-structures threejs jupyter-notebook svg visualisation ase
Language:Python 27
DarklightGames / io_export_ase
Blender ASE Export Script
blender ase export
Language:Python 23
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.
opengsq game-server-query game server-query ase minecraft quake source teamspeak3 asyncio gamespy python doom3 unreal2 eos fivem
Language:Python 23
RoyCurtis / ASE2GIMP
Updated version of Chris Mohler's python-fu script, to import ASE (Kuler, Color CC) palettes into GIMP
gimp python-fu ase adobe-swatch-exchange kuler color-creative-cloud gimp-plugin
Language:Python 23
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.
zeolite ase
Language:Python 17
goranschwarz / DbxTune
sybase postgres sqlserver mysql db2 iq replication sap hana java database performance-monitoring performance-tuning asetune asemon ase performance-counters oracle
Language:Java 14
superstar54 / blase
Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.
blender atoms ase molecule python
Language:Python 14
QuantumMisaka / ATST-Tools
Advanced ASE Transition State Tools for ABACUS
abacus ase dimer neb tst
Language:Python 13
superstar54 / xespresso
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
quantum-espresso ase dft dos neb
Language:HTML 12
ISebSej / pygame_aseprite_animator
A python package to allow .ase and .aseprite files to be loaded into pygame
pygame aseprite animation import ase parse
Language:Python 9
letilvy / ui5-ase-demo
Demo App for UI5 ASE Training
sapui5 xp ase agile opa5 gherkin tdd
Language:JavaScript 9
vonloxley / sqsh
Clone of the original project https://sourceforge.net/projects/sqsh/
sybase ase adaptive-server-enterprise
Language:C 9
GardenGroupUO / 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)
genetic-algorithm jupyter-binder predation-operator clusters fitness-operator nanoclusters nanoparticles university-of-otago otago-university common-neighbour-analysis ase asap3 atomic-simulation-environment common-neighbor-analysis
Language:Python 7
opengsq-dotnet
opengsq / opengsq-dotnet
.NET library designed for querying game servers. It supports 23 different query protocols and has been downloaded over 2,300 times.
csharp opengsq game-server-query server-query game minecraft source quake teamspeak3 eos gamespy doom3 fivem ase unreal2
Language:C# 6
Quantum-Accelerators / raspa_ase
ASE calculator for RASPA2
ase gcmc molecular-simulations raspa
Language:Python 6
blenderskool / ase-swatch
Create Adobe Swatch Exchange (ASE) Files for colors and palette
ase swatch palette create library
Language:Rust 5
LuaSavage / mta-monitoring
Lightweight solution for MTA Server monitoring from ASE port written in golang.
go golang mta-server mta ase monitoring
Language:Go 5
adobe-color-tool
marcauberer / adobe-color-tool
🎨 Android library for importing / exporting colors as ACO & ASE files
android adobe rgb ase aco
Language:Kotlin 5
pyiron / structuretoolkit
build, analyse and visualise atomistic structures for materials science
ase atomistic materials-science pyiron
Language:Python 5
Tryken / SimpleServerClient
Welcome to our simplification of server/client sockets. I think that as a programmer you shouldn't waste time on such things as taking care of a server client system because it can be much easier. Our system supports by default an event system, AES 256bit encryption, chat functions, server password protection, maximum connection number and much more.
server client clientserver rsa ase encryption api chat events commands password-protection json networking easy-to-use
Language:Java 5
Shibu778 / structure2symmetry
A python command line interface to obtain symmetry information from structure file.
ase cif poscar spglib structure symmetry
Language:Python 4

ase

deepmodeling / deepmd-kit

pyiron / pyiron

dftd4 / dftd4

beautiful-atoms / beautiful-atoms

DataAction / AdoNetCore.AseClient

elcorto / pwtools

SSAGESLabs / PySAGES

hrbrmstr / swatches

hsulab / GDPy

millionart / NodesDifferencesBetweenShadergraphAndAmplifyShaderEditor

Ashung / import-colors-sketch

dftd3 / simple-dftd3

santoshkumarradha / pysktb

dagronf / ColorPaletteCodable

joanroig / swatches-to-ase

chrisjsewell / ase-notebook

DarklightGames / io_export_ase

opengsq / opengsq-python

RoyCurtis / ASE2GIMP

kul-group / MAZE-sim

goranschwarz / DbxTune

superstar54 / blase

QuantumMisaka / ATST-Tools

superstar54 / xespresso

ISebSej / pygame_aseprite_animator

letilvy / ui5-ase-demo

vonloxley / sqsh

GardenGroupUO / Organisms

opengsq / opengsq-dotnet

Quantum-Accelerators / raspa_ase

blenderskool / ase-swatch

LuaSavage / mta-monitoring

marcauberer / adobe-color-tool

pyiron / structuretoolkit

Tryken / SimpleServerClient

Shibu778 / structure2symmetry