القائمة
Apply random/Gaussian/scaled-random displacements to atomic structures, single or batch.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
| name | structure-perturbation |
| description | Apply random/Gaussian/scaled-random displacements to atomic structures, single or batch. |
| when_to_use | Use when generating perturbed structures for MLIP training data, NEB starts, finite-temperature initial configurations, or to stress-test a relaxed structure. |
| entry | scripts/structure_perturbation.py |
Two CLI sub-commands:
perturb_structure — produce one perturbed copy with stats.batch_perturb — produce many (different seeds) for dataset generation.python3 scripts/structure_perturbation.py perturb_structure \
--input-file Fe_bcc.extxyz --displacement-magnitude 0.1 --perturbation-mode gaussian --seed 42
python3 scripts/structure_perturbation.py batch_perturb \
--input-file Fe_bcc.extxyz --num-structures 50 --displacement-magnitude 0.05
Modes: random (uniform), gaussian (std = magnitude), scaled_random
(scaled by per-element covalent radius).
Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE.
Build a coherent lattice-matched interface between two bulk structures using the pymatgen ZSL algorithm.
Workflow, lattice-matching strategies, and pitfalls for building interfaces between two crystals/surfaces.
Strategies for searching, filtering, and downloading structures from the Materials Project (MP) database.
Workflow for building Metal-Organic Framework (MOF) structures (MOF-5, Cu-BTC, IRMOF series, custom).
Methods for building isolated molecules (ASE database, SMILES via RDKit, organometallics, endohedral cages, NEB pathways).