A deep learning package for many-body potential energy representation and molecular dynamics
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Updated
Jun 13, 2024 - C++
A deep learning package for many-body potential energy representation and molecular dynamics
pyiron - an integrated development environment (IDE) for computational materials science.
AdoNetCore.AseClient - a .NET Core DB Provider for SAP ASE
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Python Suite for Advanced General Ensemble Simulations
reimplementation of the DFT-D3 program
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.
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Import colors from macOS CLR, Photoshop ACO/ACT, Illustrator ASE, GIMP GPL, Sketch, Text file to Sketch color variables.
Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
Generating Deep Potential with Python
Clone of the original project https://sourceforge.net/projects/sqsh/
A Freelancing and Learning Website (Under Development) for WAD
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