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/@dr_k_choudhary
#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.
#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.
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
#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
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
#计算机科学#Predict materials properties using only the composition information!
#计算机科学#SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS