learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate ionic diffusion coefficients and activation energy from MD trajectories using pymatgen.
not rated 158 today A 21 tokens
MIT
158Stars on the repository
134Mods indexed here, across every type
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mat-disorder
74learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Generate ordered structures from disordered starting points with partial occupancies.
not rated 158 today A 17 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Compute defect-limited carrier mobility and electron-defect scattering matrix elements in 2D and 3D semiconductors from first principles with Quantum ESPRESSO and the EDI plugin.
not rated 158 today A 45 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate the full elastic tensor and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio) using MLIPs.
not rated 158 today A 33 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate the intrinsic electrochemical stability window (ECW) of a material using standard phase diagram thermodynamic methods.
not rated 158 today A 28 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate electronic band structure and density of states using atomate2 and VASP.
not rated 158 today A 22 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
A library of ground-state element structures and their energies calculated from MLIPs. Used to calculate formation energies of compounds.
not rated 158 today A 30 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Compute phonon-limited carrier mobility and mode-resolved electron-phonon coupling in 2D materials from first principles with Quantum ESPRESSO and EPW.
not rated 158 today A 41 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate equation of state (bulk modulus, equilibrium volume) using MLIPs.
not rated 158 today A 21 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate grain boundary energies for tilt/twist grain boundaries (Σ-CSL boundaries) using MLIPs; output γGB vs. misorientation angle curves and identify low-energy special boundaries.
not rated 158 today A 43 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Run Grand Canonical Monte Carlo (GCMC) simulations with cluster expansion models to map composition-temperature phase diagrams via chemical potential sweeps.
not rated 158 today A 34 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate the average intercalation voltage of cathode materials using MLIPs.
not rated 158 today A 22 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Discover new crystal structures by data-mined ionic substitution — propose candidates from existing structures (forward) or find potential structures for a target composition (reverse).
not rated 158 today A 36 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Simulate long-time kinetics using rejection-free kinetic Monte Carlo (KMC) with event catalog construction, rate assignment via TST/Arrhenius, detailed-balance validation, superbasin handling, and transport analysis.
not rated 158 today A 53 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Build and run LAMMPS molecular dynamics with isolated MLIP-specific binaries (MACE, MatGL/CHGNet, FairChem) to avoid Python and Torch stack conflicts.
not rated 158 today A 43 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate lattice thermal conductivity of materials with MLIPs.
not rated 158 today A 19 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate magnetic moments and spin density from spin-polarized DFT calculations using VASP.
not rated 158 today A 23 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Real-time monitoring tools for stability, equilibration, and diffusion during ASE molecular dynamics simulations.
not rated 158 today A 23 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate and visualize the probability density of diffusing ions from a Molecular Dynamics (MD) trajectory.
not rated 158 today A 26 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate the melting temperature of a material using the solid-liquid interface (coexistence) method.
not rated 158 today A 24 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Retrieve and visualize pre-computed phase diagrams from Materials Project for thermodynamic stability analysis.
not rated 158 today A 22 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Simulate conservative phase-fields (spinodal decomposition and phase separation) using the Cahn-Hilliard equation.
not rated 158 today A 28 tokens
MIT
learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Simulate non-conservative phase-fields (grain growth and phase transformations) using the Allen-Cahn equation.
not rated 158 today A 29 tokens
MIT
mat-phonon
96learningmatter-mit/AtomisticSkills
Skill Claude CodeCodex
Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.
not rated 158 today A 26 tokens
MIT
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