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10 search results found

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Crystaltoolkit ⭐ 116

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

Beautiful Atoms ⭐ 102

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

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

Monte Carlo and Molecular Dynamics Simulation Package

Robocrystallographer ⭐ 70

Automatic generation of crystal structure descriptions.

Framework for Molecular Aggregate Excitation

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

molecule and crystal editor written in c++

Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.

A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)

Library and utilities for training volume estimation models with PyMoVE.

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