Use when manipulating atomistic structures, converting between file formats (CIF, POSCAR, XYZ, LAMMPS data), building supercells and surfaces, or running small geometry optimizations with ASE-supported calculators.
Use when optimizing material compositions, polymer sequences, molecular structures, or any expensive-to-evaluate property where each evaluation requires simulation or experiment. Also use when the user mentions Bayesian optimization for materials, black-box…
Use when writing, reviewing, or debugging CP2K input files, choosing DFT methods (GPW, GAPW, functionals, basis sets), setting up calculations (geometry optimization, AIMD, cell optimization, NEB, single-point energy), validating parameters (cutoff, SCF…
Use when code imports `freud` or `freud-analysis`, or user asks to analyze molecular simulation trajectories (RDF, MSD, order parameters, structure factor, PMFT, Voronoi, clustering). Also use when reading LAMMPS dump/data files for freud analysis via…
Use when setting up and running biomolecular MD simulations with GROMACS. Generate topologies, write MDP input files, execute simulations, and perform basic analysis.
Use when writing, reviewing, or debugging LAMMPS input scripts, choosing simulation methods (deformation, equilibration, transport), validating physics parameters (timestep, thermostat, units), or encountering LAMMPS runtime errors (lost atoms, DOF conflicts,…
Use when importing `lammpsio`, reading/writing LAMMPS data/dump files, or converting between LAMMPS and GSD formats.
Use when running machine-learning potential calculations with MACE. Load pretrained MACE-MP models, compute energies and forces, and run geometry optimizations on atomistic structures.