Use when the user is working with atomistic structures, calculators, geometry optimization, trajectories, CIF/POSCAR/XYZ/EXTXYZ files, periodic cells, molecular dynamics setup, NEB paths, surface/slab builders, or workflows that need a common Python interface…
Use when the user is constructing automated materials-science workflows with jobflow, especially VASP, force-field, phonon, defect, elastic, or equation of state workflows around pymatgen Structures. Prefer atomate2 over hand-written shell scripts, old…
Use when the user is working with multidimensional microscopy or spectroscopy data, HyperSpy Signal objects, navigation vs signal axes, lazy signals, HSPY/ZSpy/DM3/DM4/EMD/TIFF/BCF/SER file loading, dimensionality reduction, model fitting, ROIs, EELS/EDS data…
Use when the user is working with electrochemical impedance spectroscopy (EIS), equivalent circuit models, Nyquist/Bode plots, Kramers-Kronig validation, impedance spectra from BioLogic/Gamry/Autolab/VersaStudio/ZView, battery/fuel-cell/corrosion impedance…
Use when the user is working with MACE machine-learning interatomic potentials (MLIPs), equivariant force fields, MACE-MP/MPA/OMAT/MATPES/OFF foundation models, ASE calculators from mace.calculators, MLIP geometry optimization, molecular dynamics,…
Use when the user is doing materials informatics, composition/structure featurization, Magpie-style descriptors, matbench-like tabular ML, or converting pymatgen compositions/structures into machine-learning features. Prefer matminer over hand-written…
Use when the user is working with molecular dynamics, biomolecular force fields, OpenMM Simulation/System/Context objects, PDB/mmCIF/Amber/Gromacs inputs, solvating systems, adding hydrogens, periodic boundary conditions, PME/LJPME, integrators, thermostats,…
Use when the user is working with 4D-STEM, scanning nanobeam diffraction, diffraction datacubes, Bragg disk detection, virtual bright/dark field imaging, center-of-mass/DPC, strain/orientation mapping, ptychography, phase retrieval, or microscope calibration…