#计算机科学#Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
翻译 - 在药物发现，量子化学，材料科学和生物学方面普及深度学习
#计算机科学#A deep learning package for many-body potential energy representation and molecular dynamics
翻译 - 用于多体势能表示和分子动力学的深度学习包
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...
翻译 - Python Materials Genomics（pymatgen）是强大的材料分析代码，它定义了结构和分子的核心对象表示形式，并支持许多电子结构代码。当前，它是为材料项目提供动力的核心分析代码。
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property cons...
#计算机科学#NequIP is a code for building E(3)-equivariant interatomic potentials
FiPy is a Finite Volume PDE solver written in Python
#计算机科学#Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
#计算机科学#Data mining for materials science
翻译 - 材料科学的数据挖掘
Density-functional toolkit
#Awesome#Curated list of known efforts in materials informatics, i.e. in modern materials science
#计算机科学#DScribe is a python package for creating machine learning descriptors for atomistic systems.
#计算机科学#Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
#计算机科学#Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
#计算机科学#MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
#学习与技能提升#Graph deep learning library for materials
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
#计算机科学#Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.