菜单

关于 🐙 GitHub
arXiv 提交日期: 2026-04-30
📄 Abstract - VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials

While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them are required. We introduce VibroML, an open-source Python toolkit driven by foundational MLIPs that shifts the paradigm from stability verification to automated structural remediation. VibroML employs an energy-guided genetic algorithm that vastly outperforms traditional soft-mode following, efficiently navigating the potential energy surface to uncover diverse, dynamically stable polymorphs. As 0 K harmonic stability does not guarantee macroscopic viability, an automated molecular dynamics workflow evaluates finite-temperature structural retention. VibroML also couples with ProtoCSP, our combinatorial structure prediction engine, to stabilize frustrated crystal topologies via targeted alloying, successfully rescuing functional perovskite networks like Cs$_2$KInI$_6$ and KTaSe$_3$. Demonstrating broader applicability, we mined the Alexandria database -- where ~50% of quaternary and 99.5% of quinary elemental combinations lack any structural entries -- to identify thousands of abandoned, high-symmetry stoichiometries. Deploying ProtoCSP's "cold start" retrieval and VibroML's evolutionary search on a sample, we successfully identified dynamically stable low-symmetry candidates. Through integrated structural remediation, thermal validation, and systematic compositional exploration, VibroML enables a comprehensive deep-screening approach, yielding physically sound structural propositions that far surpass standard high-throughput workflows.

顶级标签: machine learning materials science systems
详细标签: machine-learned potentials genetic algorithm phonon calculation structural remediation high-throughput screening 或 搜索:

VibroML:利用机器学习势能实现晶体材料高通量振动分析与动态不稳定性自动修复的工具包 / VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials


1️⃣ 一句话总结

本文介绍了一个名为VibroML的开源Python工具包,它不仅能快速检测晶体材料的动态不稳定性,还能自动寻找和修复这些不稳定结构,通过智能算法和分子动力学模拟帮助研究人员从海量数据库中发现真正稳定、有实用潜力的新材料。

源自 arXiv: 2604.27685