Reference-audited AI coding-agent skill library for computational chemistry, materials modeling, atomistic simulation, scientific ML, and related workflows.
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers physics-informed neural networks (PINNs) for scientific and engineering modeling: strong-form and weak-form physics losses, PDE residuals, boundary and initial condition enforcement, inverse problems, parameter identification, surrogate modeling for PDE systems, optimizer choices, validation…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers machine learning on small scientific datasets (roughly 20–2000 samples) in materials science and chemistry: leakage-safe splitting strategies for correlated structures and compositions, baseline model selection, descriptor screening, uncertainty quantification, learning curves, model selection under…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers Bayesian optimization (BO) for materials discovery and chemistry design: surrogate model construction, acquisition function selection and optimization, batch and constrained BO, multi-objective Pareto-front search, multi-fidelity optimization, and integration with high-throughput DFT, experimental…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers Gaussian process regression (GPR) for materials and chemistry datasets: descriptor selection, feature scaling, kernel design, small-data modeling, calibrated uncertainty, heteroscedastic noise, cross-validation, multi-output and multi-fidelity extensions, and integration with Bayesian optimization…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers validation of surrogate models for materials and chemistry: leakage-safe train/validation/test splits, nested cross-validation, leave-one-group-out validation, uncertainty calibration, parity and residual diagnostics, interpolation versus extrapolation checks, descriptor-domain coverage, learning…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers life-cycle assessment (LCA) for materials, chemicals, and manufacturing routes: goal and scope definition, functional units, system boundaries, inventory construction, allocation, impact assessment, uncertainty, scenario analysis, database provenance, prospective LCA, and sustainability-aware…
SFETNI/Deep-Matter-Chem-Skills
Skill Claude CodeCodex
This skill covers CALPHAD workflows for computational thermodynamics and materials design: thermodynamic database selection, equilibrium and metastable calculations, binary and ternary phase diagrams, Scheil solidification, chemical potentials, activities, driving forces, parameter assessment, uncertainty, and…
At most 3 mods per repository are shown here, and a mod shipped inside a plugin is left to that plugin's page — the rest are on their repository pages: