This skill should be used when users need to extract, export, and plot MaxwellLink outputs from molecules and EM solvers (e.g., `additional_data_history`, cavity histories, spectra helpers).

Beads (bd) distributed git-backed issue tracker for AI agents: hash-based IDs, dependency graphs, worktrees, molecules, sync. Keywords: bd, beads, issue tracker, git-backed, dependencies,...

This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.

This skill should be used when users need MaxwellLink + Meep FDTD workflows, including embedded vs socket coupling, MPI considerations, and recommended templates.

This skill should be used when users want to run the built-in TLS (two-level system) driver in socket or embedded mode and need parameter conventions and example commands.

This skill should be used when users need to run MaxwellLink in SLURM/HPC environments, including dependent job patterns and robust socket host/port handoff.

This skill should be used when users need the MaxwellLink single-mode cavity solver for fast prototyping and regression, in either socket or embedded mode.

This skill should be used when users want to run the QuTiP molecular driver (preset TLS or custom Hamiltonians) in MaxwellLink and need correct parameter passing for socket or embedded mode.

Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets,...

PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom...

Search ChEMBL bioactive molecules database with natural language queries. Find compounds and assay data with Valyu semantic search.

This skill should be used when users want to run the ASE driver for classical/BOMD dynamics in MaxwellLink and need charge conventions and socket/embedded invocation patterns.

This skill should be used when users want to run the Psi4 RT-TDDFT driver (rttddft) with MaxwellLink and need required inputs, parameters, and socket/embedded invocation patterns.

This skill should be used when users want to run the Psi4 RT-Ehrenfest driver (rtehrenfest) with MaxwellLink and need parameters, charge conventions, and socket/embedded invocation patterns.

This skill should be used when users want to couple MaxwellLink to LAMMPS via the bundled `fix mxl`, including build/install and socket connection patterns.

This skill should be used when users need MaxwellLink laser-driven (prescribed-field) simulations, including pulse setup and coupling-axis conventions.

This skill should be used when users ask to prepare MaxwellLink input files; it scaffolds a new `projects/YYYY-MM-DD-NAME/` folder from copy-ready templates and provides basic validation.

This skill should be used when users ask how to set up, choose, or run a MaxwellLink simulation and the correct solver/driver/HPC/post-processing workflow must be selected.