Predicting the pathways of string-like motions in metallic glasses via path featurizing graph neural networks

String-like motions (SLMs) cooperative, “snake”-like movements of particles—are crucial for dynamics in diverse glass formers.  Despite their ubiquity, questions persist: do SLMs prefer specific paths? If so, can we predict these paths? Here, in Al-Sm glasses, our iso-configurational ensemble simulations reveal that SLMs indeed follow certain paths. By designing a graph neural network (GNN) to featurize the environment around directional paths, we achieve a high-fidelity prediction of likely SLM pathways solely based on the static structure. GNN gauges a structural measure to assess each path’s propensity to engage in SLMs, akin to a “softness” metric, but for paths rather than for atoms. Our GNN interpretation reveals the critical role of the bottleneck zone along paths in steering SLMs. By monitoring “path-softness”, we elucidate SLM-favored paths transit from fragmented to interconnected upon glass transition. Our findings reveal that, beyond atoms or clusters, glasses have another d..., This dataset contains the string-like motion (SLM) probability data of Al90Sm10 metallic glasses that are established by the iso-configurational ensemble simulations.
There are a total of 61 independent Al90Sm10 samples that are quenched to and relaxed at 400 K.
Additional details, including the train/val/test splits used in the paper, can be found in \"Readme.txt\"., , # Predicting the Pathways of String-like Motions in Metallic Glasses via Path-Featurizing Graph Neural Networks

[https://doi.org/10.5061/dryad.2z34tmptt](https://doi.org/10.5061/dryad.2z34tmptt)

This dataset contains the string-like motion (SLM) probability data of Al90Sm10 metallic glasses that are established by the iso-configurational ensemble simulations.

## Description of the data and file structure

There are a total of 61 independent Al90Sm10 samples that are quenched to and relaxed at 400 K.

**Files of each sample directory:**

**[data.dump]**

The glass configuration in the format of LAMMPS dump. Atom type 1 is for Al, 2 is for Sm.

**[string_probability.csv]**

The string-like motion (SLM) probability data of each glass configuration.

The columns are [\"source_id\", \"final_id\", \"atom_types\", \"string_probability\"]

\"source_id\": the source id of the string.

\"final_id\": the final id of the string. For example, if source_id is 103 and final_id is 107, this indicates a string s...