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JuDFTteam/best-of-atomistic-machine-learning
这是一个原子尺度机器学习（AML）项目的精选排行榜，收集了510个开源项目并按质量评分排序，涵盖分子和材料科学领域的机器学习工具、数据集和框架，帮助研究人员快速发现优质资源。
标签
ai4science
atomistic-machine-learning
awesome-list
best-of-list
computational-chemistry
computational-materials-science
condensed-matter
density-functional-theory
drug-discovery
electronic-structure
interatomic-potentials
materials-discovery
materials-informatics
molecular-dynamics
quantum-chemistry
scientific-computing
scientific-machine-learning
surrogate-models
