chatmaterials

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.