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Agent skills by learningmatter-mit, page 2

Skills #49–96 of 129, ranked by score.

Skills by learningmatter-mit, ranked

Ranked by score. Sort bymost stars,trending,newest,recently updated

Skills by learningmatter-mit, ranked
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49
49.General Plot Digitizer

Extract continuous X-Y data from experimental spectrum images (Raman, XRD, UV-Vis, IR, etc.) via hybrid VLM + CV pipeline and agent-in-the-loop workflow.

learningmatter-mit/AtomisticSkills176—~2.8kAutomated safety check: PassMITtoday
50
50.General Presentation

Generate and iteratively refine PowerPoint presentations from simulation results using python-pptx.

learningmatter-mit/AtomisticSkills176—~979Automated safety check: PassMITtoday
51
51.General Publisher Access Guard

Avoid bot-blocking publisher websites by routing paper retrieval through legal open-access APIs and mirrors.

learningmatter-mit/AtomisticSkills176—~1.6kAutomated safety check: PassMITtoday
52
52.Mat Amorphization

Generate amorphorized structures from crystalline starting points using a melt-quench MD protocol.

learningmatter-mit/AtomisticSkills176—~1.3kAutomated safety check: PassMITtoday
53
53.Mat Calphad Phase Diagram

Calculate and plot multi-component temperature-composition phase diagrams from Thermodynamic Database (.tdb) files using CALPHAD methods.

learningmatter-mit/AtomisticSkills176—~660Automated safety check: PassMITtoday
54
54.Mat Calphad Property Diagram

Calculate temperature-dependent thermodynamic properties like Equilibrium Phase Fractions for a specific alloy composition using CALPHAD models.

learningmatter-mit/AtomisticSkills176—~533Automated safety check: PassMITtoday
55
55.Mat DB Mp

Query Materials Project database for crystal structures, computed properties, elastic/magnetic data, and structurally similar materials using the MP API.

learningmatter-mit/AtomisticSkills176—~3kAutomated safety check: PassMITtoday
56
56.Mat DB Nist Janaf

Query the NIST Chemistry WebBook (which includes JANAF thermochemical tables) for standard experimental thermochemistry properties.

learningmatter-mit/AtomisticSkills176—~518Automated safety check: PassMITtoday
57
57.Mat DB Optimade

Query the Crystallography Open Database (COD) and other OPTIMADE-compliant databases for experimental crystal structures.

learningmatter-mit/AtomisticSkills176—~634Automated safety check: PassMITtoday
58
58.Mat Defect Energy

Calculate point-defect formation energies (vacancies, substitutions, interstitials) using MLIPs.

learningmatter-mit/AtomisticSkills176—~1.7kAutomated safety check: PassMITtoday
59
59.Mat Defect Energy Dft

Calculate charged defect formation energies and transition level diagrams using pymatgen-analysis-defects and atomate2 VASP workflows.

learningmatter-mit/AtomisticSkills176—~1.6kAutomated safety check: PassMITtoday
60
60.Mat Dft Electron Phonon

Computes electron-phonon coupling to calculate temperature-dependent bandgap renormalization using atomate2.

learningmatter-mit/AtomisticSkills176—~768Automated safety check: PassMITtoday
61
61.Mat Dft Electronic Transport

Compute electronic transport properties (mobility, conductivity, Seebeck coefficient) using DFT and AMSET via atomate2.

learningmatter-mit/AtomisticSkills176—~865Automated safety check: PassMITtoday
62
62.Mat Dft Ferroelectric

Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.

learningmatter-mit/AtomisticSkills176—~738Automated safety check: PassMITtoday
63
63.Mat Dft Lobster

Construct computational flows for VASP electronic structure projection via LOBSTER to calculate chemical bonding insights (COHP, atomic charges, DOS).

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
64
64.Mat Dft Mixing Functionals

Energy corrections needed when using certain MLIPs for phase diagram construction / formation energy calculations.

learningmatter-mit/AtomisticSkills176—~1kAutomated safety check: PassMITtoday
65
65.Mat Dft Vasp

Prepare VASP input files, run DFT calculations (locally or remotely via atomate2), and parse VASP output results.

learningmatter-mit/AtomisticSkills176—~1.1kAutomated safety check: PassMITtoday
66
66.Mat Dielectric Response

Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.

learningmatter-mit/AtomisticSkills176—~1.5kAutomated safety check: PassMITtoday
67
67.Mat Diffusion Analysis

Calculate ionic diffusion coefficients and activation energy from MD trajectories using pymatgen.

learningmatter-mit/AtomisticSkills176—~1kAutomated safety check: PassMITtoday
68
68.Mat Disorder

Generate ordered structures from disordered starting points with partial occupancies.

learningmatter-mit/AtomisticSkills176—~1kAutomated safety check: PassMITtoday
69
69.Mat Edi Mobility

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.

learningmatter-mit/AtomisticSkills176—~4.7kAutomated safety check: PassMITtoday
70
70.Mat Elasticity

Calculate the full elastic tensor and mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio) using MLIPs.

learningmatter-mit/AtomisticSkills176—~2.6kAutomated safety check: PassMITtoday
71
71.Mat Electrochemical Window

Calculate the intrinsic electrochemical stability window (ECW) of a material using standard phase diagram thermodynamic methods.

learningmatter-mit/AtomisticSkills176—~1.4kAutomated safety check: PassMITtoday
72
72.Mat Electronic Structure

Calculate electronic band structure and density of states using atomate2 and VASP.

learningmatter-mit/AtomisticSkills176—~2.1kAutomated safety check: PassMITtoday
73
73.Mat Elemental Energies

A library of ground-state element structures and their energies calculated from MLIPs.

learningmatter-mit/AtomisticSkills176—~646Automated safety check: PassMITtoday
74
74.Mat Epw Mobility

Compute phonon-limited carrier mobility and mode-resolved electron-phonon coupling in 2D materials from first principles with Quantum ESPRESSO and EPW.

learningmatter-mit/AtomisticSkills176—~3.3kAutomated safety check: PassMITtoday
75
75.Mat Equation Of State

Calculate equation of state (bulk modulus, equilibrium volume) using MLIPs.

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
76
76.Mat Grain Boundary

Calculate grain boundary energies for tilt/twist grain boundaries (Σ-CSL boundaries) using MLIPs; output γGB vs.

learningmatter-mit/AtomisticSkills176—~2kAutomated safety check: PassMITtoday
77
77.Mat Grand Canonical Mc

Run Grand Canonical Monte Carlo (GCMC) simulations with cluster expansion models to map composition-temperature phase diagrams via chemical potential sweeps.

learningmatter-mit/AtomisticSkills176—~1.8kAutomated safety check: PassMITtoday
78
78.Mat Intercalation Voltage

Calculate the average intercalation voltage of cathode materials using MLIPs.

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
79
79.Mat Ionic Substitution

Discover new crystal structures by data-mined ionic substitution — propose candidates from existing structures (forward) or find potential structures for a target composition (reverse).

learningmatter-mit/AtomisticSkills176—~1.4kAutomated safety check: PassMITtoday
80
80.Mat Kinetic Monte Carlo

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…

learningmatter-mit/AtomisticSkills176—~3.8kAutomated safety check: PassMITtoday
81
81.Mat Lammps Md

Build and run LAMMPS molecular dynamics with isolated MLIP-specific binaries (MACE, MatGL/CHGNet, FairChem) to avoid Python and Torch stack conflicts.

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
82
82.Mat Lattice Thermal Conductivity

Calculate lattice thermal conductivity of materials with MLIPs.

learningmatter-mit/AtomisticSkills176—~969Automated safety check: PassMITtoday
83
83.Mat Magnetic Density

Calculate magnetic moments and spin density from spin-polarized DFT calculations using VASP.

learningmatter-mit/AtomisticSkills176—~2.7kAutomated safety check: PassMITtoday
84
84.Mat Md Probability Density

Calculate and visualize the probability density of diffusing ions from a Molecular Dynamics (MD) trajectory.

learningmatter-mit/AtomisticSkills176—~928Automated safety check: PassMITtoday
85
85.Mat Melting Point

Calculate the melting temperature of a material using the solid-liquid interface (coexistence) method.

learningmatter-mit/AtomisticSkills176—~2.1kAutomated safety check: PassMITtoday
86
86.Mat Phase Diagram

Retrieve and visualize pre-computed phase diagrams from Materials Project for thermodynamic stability analysis.

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
87
87.Mat Phase Field Conservative

Simulate conservative phase-fields (spinodal decomposition and phase separation) using the Cahn-Hilliard equation.

learningmatter-mit/AtomisticSkills176—~748Automated safety check: PassMITtoday
88
88.Mat Phase Field Non Conservative

Simulate non-conservative phase-fields (grain growth and phase transformations) using the Allen-Cahn equation.

learningmatter-mit/AtomisticSkills176—~812Automated safety check: PassMITtoday
89
89.Mat Phonon

Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.

learningmatter-mit/AtomisticSkills176—~851Automated safety check: PassMITtoday
90
90.Mat Pourbaix Diagram

Calculate Pourbaix (pH-voltage) diagrams for aqueous electrochemical stability using water-corrected MLIP energies and pymatgen.

learningmatter-mit/AtomisticSkills176—~2.6kAutomated safety check: PassMITtoday
91
91.Mat Qha Thermal Expansion

Calculate Quasi-Harmonic Approximation (QHA) thermal properties using MLIPs.

learningmatter-mit/AtomisticSkills176—~952Automated safety check: PassMITtoday
92
92.Mat Raman Spectra

Calculate Raman-active phonon mode frequencies and simulate Raman spectra from MLIP phonon calculations; optionally compute full Raman intensities with DFT Born charges via atomate2.

learningmatter-mit/AtomisticSkills176—~2.3kAutomated safety check: PassMITtoday
93
93.Mat Random Structure Search

Generate random crystal structures for a given composition (AIRSS-style) and relax with MLIPs to find low-energy candidates.

learningmatter-mit/AtomisticSkills176—~1.2kAutomated safety check: PassMITtoday
94
94.Mat Reaction Network

Predict thermodynamically optimal solid-state inorganic synthesis pathways and tabulates basic reactions.

learningmatter-mit/AtomisticSkills176—~833Automated safety check: PassMITtoday
95
95.Mat Sample Pes By Md

Sample off-equilibrium potential energy surface (PES), used for benchmarking and fine-tuning MLIPs.

learningmatter-mit/AtomisticSkills176—~850Automated safety check: PassMITtoday
96
96.Mat Solid Free Energy

Calculate absolute solid Helmholtz free energy, and optional Gibbs free energy, with Frenkel-Ladd switching using portable MLIP wrappers on a pre-equilibrated periodic structure.

learningmatter-mit/AtomisticSkills176—~1.7kAutomated safety check: PassMITtoday

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