home/categories/scientific-computing
category focus

Science Comp.

Simulation and numerical analysis.

1650 اسکلزall categories
sorting
stars
current ordering strategy
query
all entries
refine the visible subset
scientific-computing
156

pymatgen

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

lamm-mit
lamm-mit
research
open
scientific-computing
156

neurokit2

Comprehensive biosignal processing toolkit for analyzing physiological data including ECG, EEG, EDA, RSP, PPG, EMG, and EOG signals. Use this skill when processing cardiovascular signals, brain activity, electrodermal responses, respiratory patterns, muscle activity, or eye movements. Applicable for heart rate variability analysis, event-related potentials, complexity measures, autonomic nervous system assessment, psychophysiology research, and multi-modal physiological signal integration.

lamm-mit
lamm-mit
research
open
scientific-computing
156

diagramming

Generate Mermaid diagrams for biological pathways, molecular networks, and experimental workflows

lamm-mit
lamm-mit
research
open
scientific-computing
156

openmm

OpenMM molecular dynamics engine for protein and ligand simulations. Run NVE/NVT/NPT ensembles, compute free energies, analyze dynamics. Supports AMBER, CHARMM, OPLS force fields and GPU acceleration. For classical MD with periodic systems, use ase. For quick quantum chemistry, use mopac.

lamm-mit
lamm-mit
research
open
scientific-computing
156

datamol

Python cheminformatics library (RDKit wrapper). Input: SMILES strings you already possess. Output: computed molecular properties, fingerprints, conformers, clustering. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then pass those SMILES here.

lamm-mit
lamm-mit
research
open
scientific-computing
156

cosmic-database

Access COSMIC cancer mutation database. Query somatic mutations, Cancer Gene Census, mutational signatures, gene fusions, for cancer research and precision oncology. Requires authentication.

lamm-mit
lamm-mit
research
open
scientific-computing
156

arxiv

Search ArXiv for scientific preprints in biology, chemistry, and related fields

lamm-mit
lamm-mit
research
open
scientific-computing
156

cobrapy

Constraint-based metabolic modeling (COBRA). FBA, FVA, gene knockouts, flux sampling, SBML models, for systems biology and metabolic engineering analysis.

lamm-mit
lamm-mit
research
open
scientific-computing
156

ase

Atomic Simulation Environment (ASE) for computational materials science. Perform DFT calculations, geometry optimization, band structure analysis, molecular property prediction, and periodic structure simulations. Supports VASP, MOPAC, Quantum ESPRESSO backends. For quick semi-empirical quantum chemistry, use mopac. For classical molecular dynamics, use openmm.

lamm-mit
lamm-mit
research
open
scientific-computing
156

deeptools

NGS analysis toolkit. BAM to bigWig conversion, QC (correlation, PCA, fingerprints), heatmaps/profiles (TSS, peaks), for ChIP-seq, RNA-seq, ATAC-seq visualization.

lamm-mit
lamm-mit
research
open
scientific-computing
156

biopython

Computational molecular biology library (sequence I/O, alignment, phylogenetics). Input: FASTA/GenBank/PDB files you already have. Output: parsed sequences, alignments, phylogenetic trees, structural analysis. Does NOT search databases — invoking by topic returns only a placeholder stub. For literature use pubmed, for protein lookup use uniprot, for sequence homology use blast.

lamm-mit
lamm-mit
research
open
scientific-computing
143

hypothesis-library

Curated repository of experiment hypotheses, assumptions, and historical learnings.

gtmagents
gtmagents
research
open
scientific-computing
139

feasibility-study

Feasibility analysis from first principles. Use when: evaluating solutions before tech-spec, comparing approaches, risk assessment. Not for: implementation (use feature-dev), architecture advice (use codex-architect). Output: quantitative comparison + recommendation.

sd0xdev
sd0xdev
research
open
scientific-computing
138

data-analysis

Analyze datasets and create visualizations

femto
femto
research
open
scientific-computing
129

virus-genomics

Virus Genomics Analysis - Analyze virus genomics: NCBI virus dataset, annotation, taxonomy, and literature search. Use this skill for virology tasks involving get virus dataset report get virus annotation report get taxonomy search literature. Combines 4 tools from 2 SCP server(s).

InternScience
InternScience
research
open
scientific-computing
129

smiles-comprehensive-analysis

SMILES Comprehensive Analysis - Comprehensive SMILES analysis: validate, convert name, compute all molecular descriptors, and predict ADMET. Use this skill for cheminformatics tasks involving is valid smiles ChemicalStructureAnalyzer calculate mol basic info pred molecule admet. Combines 4 tools from 3 SCP server(s).

InternScience
InternScience
research
open
scientific-computing
129

signal-processing

Signal Processing Analysis - Analyze signals: duty cycle, frequency range, electron wavelength, and measurement error analysis. Use this skill for signal processing tasks involving calculate duty cycle calculate frequency range electron wavelength calculate absolute error. Combines 4 tools from 3 SCP server(s).

InternScience
InternScience
research
open
scientific-computing
129

thermal-analysis

Thermal & Heat Transfer Analysis - Analyze thermal system: calculate heat released, convert energy units, compute potential energy, and dynamic viscosity. Use this skill for thermal engineering tasks involving calculate heat released convert energy MeV to J calculate potential energy calculate dynamic viscosity. Combines 4 tools from 1 SCP server(s).

InternScience
InternScience
research
open
scientific-computing
129

drugsda-peptide-sampling

Generate new peptide molecules sampling from the input peptide sequence.

InternScience
InternScience
research
open
scientific-computing
129

drugsda-mol-properties

Calculate different types of molecular properties based on SMILES strings, covering basic physicochemical properties, hydrophobicity, hydrogen bonding capability, molecular complexity, topological structures, charge distribution, and custom complexity metrics, respectively.

InternScience
InternScience
research
open
Previous
Page 26 / 69
Next