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Research

Scientific computing and academic tools.

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scientific-computing
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quantum-espresso

Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.

fl-sean03
fl-sean03
research
open
scientific-computing
0

reference-mmcif

Reference documentation for PDBx/mmCIF dictionary queries and category lookup

N283T
N283T
research
open
computational-chemistry
0

advanced

Particle-Lenia hybrid systems, bioelectric patterns, and Flow-Lenia mass-conserving dynamics. Use when implementing hybrid simulations, reaction-diffusion systems, or mass-conserving CA.

PhantasticUniverse
PhantasticUniverse
research
open
computational-chemistry
0

pubmed-pico-search

PICO-based clinical question search. Triggers: PICO, 臨床問題, A比B好嗎, treatment comparison, clinical question, 療效比較

u9401066
u9401066
research
open
computational-chemistry
0

regex-helper

Generate, explain, and test regular expressions with examples and test cases. Use when creating regex patterns or understanding complex regular expressions.

ntaksh42
ntaksh42
research
open
scientific-computing
0

nmrxiv

Search and download NMR spectroscopy datasets from nmrxiv.org. Use when the user asks to find NMR data, search for HSQC/HMBC/COSY/DEPT experiments, look up compounds by name or SMILES, download NMR datasets, or access nmrxiv.org data programmatically. Outputs JSON for easy parsing.

steinbeck
steinbeck
research
open
scientific-computing
0

chem-vis

Generate 2D structure images and interactive 3D viewers from chemical names or SMILES. Supports PNG/SVG output for 2D and 3Dmol.js HTML viewers for 3D conformers.

ghutchis
ghutchis
research
open
computational-chemistry
0

hydraulics

Hydraulic engineering domain knowledge for OpenSolve Pipe development. Use when implementing solvers, adding components, or reviewing hydraulic calculations.

ccirone2
ccirone2
research
open
scientific-computing
0

materials-database

Query materials databases for structures and properties. Use when asked to get crystal structures, material properties, phase diagrams, or thermodynamic data. Primary source is Materials Project, with NIST, PubChem as secondary.

fl-sean03
fl-sean03
research
open
computational-chemistry
0

chemistry-skill

Provides a deep understanding of chemistry through a technical-philosophical approach, for research and education tasks. In research tasks, you will use technical and logical understanding of the subtopics of the different theoretical models of chemistry and particles, as well as taking examples from the different historical chains of thought that have guided scientific advancement in chemistry throughout human history, compiled in this skill. For education, you will lead and guide the user to understand and predict the behavior of subatomic particles and how they interact to form molecules and compounds, as well as explain the chemical processes that occur in nature and industry, taking as an example the information compiled in this skill.

AmaiDonatsu
AmaiDonatsu
research
open
computational-chemistry
0

validate-cave

Test speleothem earthquake detection against modern earthquake catalogs. Use when validating methodology, checking if cave detects known earthquakes, building validation matrix. Triggers on "validate cave", "test detection", "modern earthquake validation", "blind test".

DrSatsuma1
DrSatsuma1
research
open
computational-chemistry
0

wave-physics

Apply wave physics principles when working on simulation code. Use this skill when editing files in src/waves/, src/simulation/, or when the user mentions wave behavior, shoaling, breaking, or foam physics.

surfdeeper
surfdeeper
research
open
computational-chemistry
0

ahu-psychro

Psychrometric Analysis Agent

toneron2
toneron2
research
open
scientific-computing
0

nqs-sqd-research

Deep technical assistant for projects that combine Neural Quantum States (FFNN and Transformer-based) with Sample-based Quantum Diagonalization (SQD). Trigger this skill whenever the task involves: (1) designing or analyzing NQS architectures for quantum chemistry, (2) connecting classical samplers to qiskit-addon-sqd, (3) studying sample-efficiency, bias, and variance in few-sample regimes (e.g. 12–14-bit H2).

thc1006
thc1006
research
open
computational-chemistry
0

ingredient-scanner

扫描护肤品成分表,OCR识别并AI解读成分功效与风险。实现成分扫描功能时使用此技能。

raydocs
raydocs
research
open
computational-chemistry
0

stan-ode-modeler

Guidelines for Stan models with ODE-based dynamics using modern interfaces

sunxd3
sunxd3
research
open
computational-chemistry
0

validation-suite

Full simulation validation workflow. Run comprehensive checks comparing simulation output to NFL statistical targets across all categories.

merciless-creations
merciless-creations
research
open
computational-chemistry
0

ehr-advantage-designer

当社EHR-RWDの強み(経過記録テキスト、臨床サマリー、検査値)を最大限活用する 研究デザインを設計する。クレームDB(JMDC/MDV)では不可能な研究要素を具体化。

tito-gh
tito-gh
research
open
computational-chemistry
0

visual-predictive-checks

Guidelines for visual predictive checks following Säilynoja et al. recommendations using ArviZ

sunxd3
sunxd3
research
open
computational-chemistry
0

lucy-ngdereplicate

Dereplication only - match observed 13C shifts against reference databases to identify known compounds. Use for quick checks if a compound is already known before deciding whether full CASE is needed.

steinbeck
steinbeck
research
open
scientific-computing
0

data-analysis

Analyze simulation data and compute properties. Use when asked to parse LAMMPS/QE output, calculate diffusion coefficients, RDF, MSD, energies, or generate plots and visualizations.

fl-sean03
fl-sean03
research
open
computational-chemistry
0

clinical-trial-safety

Support clinical trial safety planning using FDA adverse event data. Use when users ask about safety monitoring plans, protocol safety sections, comparator drug safety, or special population considerations for clinical trials.

sine-ai
sine-ai
research
open
computational-chemistry
0

ahu-thermal

Coil Selection & Thermal Design Agent

toneron2
toneron2
research
open
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