multiscale-materials-modelling-marketplace

Atomistic structure manipulation, file-format conversion, supercells, surfaces, and geometry optimization with ASE

1 skill

Bayesian optimization for expensive material and molecular properties using Ax and BoTorch

1 skill

Generate, validate, and debug CP2K input files for periodic DFT, AIMD, and geometry optimization

1 skill

Analyze MD trajectories: RDF, MSD, order parameters, structure factor, PMFT, Voronoi, and clustering

1 skill

Biomolecular MD setup, execution, and analysis with GROMACS

1 skill

Write, review, and debug LAMMPS input scripts with physics-aware validation

1 skill

Read and write LAMMPS data and dump files, with LAMMPS/GSD interconversion

1 skill

Run pretrained MACE-MP machine-learning potentials for energies, forces, and geometry optimization

1 skill

Query the Materials Project database for crystal structures and material properties

1 skill

Low-level matplotlib plotting and figure customization

1 skill

Render publication-quality molecular snapshots and animations from simulation trajectories with OVITO

1 skill

Write and debug packmol input files to build initial configurations for MD simulations

1 skill

Generate atomistic and coarse-grained polymer systems and LAMMPS data files from SMILES

1 skill

Crystal structures, materials file-format conversion, and phase diagrams with pymatgen

1 skill

Molecular HF, DFT, and MP2 calculations in Python with PySCF

1 skill

SMILES/SDF parsing, molecular descriptors, fingerprints, and substructure search with RDKit

1 skill

Publication-quality matplotlib figures with APS, Nature, Science, and IEEE journal styling

1 skill

Classification, regression, clustering, dimensionality reduction, and pipelines with scikit-learn

1 skill

Statistical visualizations from pandas DataFrames with seaborn

1 skill

SHAP values and explanation plots for model feature-importance analysis

1 skill

Create, edit, evaluate, and benchmark Claude Code skills

1 skill

Nonlinear dimensionality reduction and embedding visualization with UMAP

1 skill