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。
#计算机科学#Deep learning for molecules and materials book
#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
#Awesome#Curated list of known efforts in materials informatics, i.e. in modern materials science
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gb...
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
#学习与技能提升#Graph deep learning library for materials
#计算机科学#A toolkit for visualizations in materials informatics.
#计算机科学#Things that you should (and should not) do in your Materials Informatics research.
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
RadonPy is a Python library to automate physical property calculations for polymer informatics.
#计算机科学#ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
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A Highly Opinionated List of Open Source Materials Informatics Resources
Open-source library for analyzing the results produced by ABINIT
#计算机科学#A machine learning environment for atomic-scale modeling in surface science and catalysis.
#计算机科学#Python package to aid materials design and informatics
#计算机科学#Predict materials properties using only the composition information!
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
#计算机科学#SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT