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chatmaterials

@chatmaterials source repo

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• 20 skills
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• 16 hours ago last updated

1. ▌
   Abinit Analysis · chatmaterials bundle

   Use when the task is to analyze completed or partially completed ABINIT results, including extracting total energies, convergence or restart status, comparing multiple ABINIT runs, and summarizing .abo outputs.
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   Abinit Workflows · chatmaterials bundle

   Use when the task involves ABINIT electronic-structure workflows, including .abi input preparation, gs, relax, nscf, DOS, and band setups, pseudopotential and dataset organization, convergence review, restart handling with DEN or WFK files, output diagnosis, and scheduler scripts.
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   Battery Analysis · chatmaterials bundle

   Use when the task is to analyze battery-relevant quantities from DFT results, including average insertion voltage, automatic inserted-ion counting, host-to-lithiated volume change, migration barriers from NEB images, specific and volumetric energy descriptors, mode-specific candidate ranking, and compact markdown reports from finished calculations. Supports VASP, QE, and ABINIT-style host and lithiated inputs.
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   Catalysis Analysis · chatmaterials bundle

   Use when the task is to analyze catalysis-relevant quantities from DFT results, including adsorption energies, d-band center estimates, reaction barriers from NEB images, mode-specific catalyst-set ranking, adsorption or pathway selectivity comparisons, and compact markdown reports from finished calculations. Supports VASP, QE, and ABINIT-style energy inputs.
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   Defect Analysis · chatmaterials bundle

   Use when the task is to analyze defect-related DFT results, including neutral defect formation energies, automatic defect-type inference, multi-species chemical-potential terms, stoichiometric changes, abundance estimates, candidate ranking, and compact markdown reports from pristine and defect calculations. Supports VASP, QE, and ABINIT-style inputs.
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   Dielectric Analysis · chatmaterials bundle

   Use when the task is to analyze dielectric and optical-response quantities from DFT results, including dielectric tensors, Born effective charges, optical spectra, high-k versus transparency tradeoff descriptors, application-mode candidate ranking, and compact markdown reports from finished calculations.
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   Lammps Analysis · chatmaterials bundle

   Use when the task is to analyze completed or failed LAMMPS simulations, including thermo extraction, run-status interpretation, comparing multiple log.lammps outputs, and summarizing restart or force-field issues from finished runs.
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   Lammps Workflows · chatmaterials bundle

   Use when the task involves LAMMPS atomistic simulation workflows, including input script creation, minimize, NVT, NPT, and restart setups, force-field and data-file checks, log.lammps review, restart handling, and scheduler scripts.
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   Magnetism Analysis · chatmaterials bundle

   Use when the task is to analyze magnetic DFT results, including total and local magnetic moments, magnetic-state classification, local-moment distribution descriptors, comparing ferromagnetic and antiferromagnetic states, mode-specific candidate ranking, and writing compact markdown reports from finished calculations. Supports VASP and QE-style outputs.
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    Mechanics Analysis · chatmaterials bundle

    Use when the task is to analyze mechanics-relevant quantities from DFT results, including equation-of-state fits, EOS quality descriptors, bulk modulus estimates, elastic tensor summaries, elastic-stability heuristics, anisotropy and hardness descriptors, candidate ranking, stress-state interpretation, and compact markdown reports from finished calculations.
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    Qe Analysis · chatmaterials bundle

    Use when the task is to analyze completed or partially completed Quantum ESPRESSO results, including extracting total energies, convergence status, force summaries, comparing multiple QE runs, and summarizing pw.x output directories.
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    Qe Workflows · chatmaterials bundle

    Use when the task involves Quantum ESPRESSO workflows, including pw.x input preparation, scf, relax, dos.x, projwfc.x, and bands.x setups, pseudopotential and scratch layout checks, restart handling, pw.x output review, convergence checks, and Slurm or PBS job scripts.
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    Superconductivity Analysis · chatmaterials bundle

    Use when the task is to analyze superconductivity-relevant quantities from DFT or Eliashberg-style outputs, including electron-phonon coupling summaries, logarithmic phonon frequency estimates, phonon-stability checks, Allen-Dynes Tc estimates, mu*-sensitivity or Tc robustness checks, mode-specific candidate ranking, and compact markdown reports from finished calculations.
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    Topology Analysis · chatmaterials bundle

    Use when the task is to analyze topological quantities from DFT or Wannier-based outputs, including compact topological invariant summaries, Wilson-loop winding summaries, surface-state or arc-spectrum summaries, evidence consistency scoring, mode-specific candidate ranking, and markdown reports from finished calculations.
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15. ▌
    Transport Analysis · chatmaterials bundle

    Use when the task is to analyze transport-relevant quantities from DFT-derived results, including carrier-type tendency, effective-mass estimates, simple DOS-informed transport trends, thermoelectric-style screening descriptors, bipolar-risk checks, multi-candidate ranking, and compact markdown reports from finished calculations.
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16. ▌
    Vasp Analysis · chatmaterials bundle

    Use when the task is to analyze completed or partially completed VASP results, including energy extraction, convergence interpretation, structure or force summaries, comparing multiple VASP runs, and writing compact reports from OUTCAR, OSZICAR, INCAR, or POSCAR.
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17. ▌
    Vasp Workflows · chatmaterials bundle

    Use when the task involves VASP density-functional theory workflows, including INCAR, POSCAR, KPOINTS, and POTCAR preparation, relax, static, DOS, band, and optics setups, OUTCAR or OSZICAR review, restart handling, convergence checks, and Slurm or PBS job scripts.
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18. ▌
    Wannier90 Analysis · chatmaterials bundle

    Use when the task is to analyze completed or incomplete Wannier90 outputs, including spread summaries, convergence interpretation, comparing multiple Wannier models, and summarizing .wout results.
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    Wannier90 Workflows · chatmaterials bundle

    Use when the task involves Wannier90 workflows, including .win input design for isolated or disentangled manifolds, projection choices, disentanglement windows, parent DFT handoff from VASP, QE, or ABINIT, localization review, and diagnosis of .wout, .amn, .mmn, .eig, or .chk issues.
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20. ▌
    Wanniertools Analysis · chatmaterials bundle

    Use when the task involves WannierTools workflows, including wt.in design, handoff from wannier90_hr.dat or tight-binding models, surface-state, bulk-band, Fermi-arc, and Wilson-loop analyses, and diagnosis of WT.out or model-readiness issues.
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