微信扫一扫把 Skill 的源码、资源快照、README、包体和安装信号放进一个可搜索、可筛选的公开目录。
Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, and a spectrum plot.
Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.
Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.
Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.
Optimize non-periodic molecular TS guesses and verify first-order saddle point from vibrational modes.
Use when targeting 《中国体育科技》(China Sport Science and Technology) — the CSSCI applied/competitive sport-science journal from the China Institute of Sport Science (国家体育总局体育科学研究所), sibling to 《体育科学》. Best…
Use to judge whether a manuscript fits 《中国工业经济》 (China Industrial Economics) before drafting, and to re-route if it is theory-heavy (→经济研究 / 经济学季刊), management/case/survey (→管理世界), finance-mechanism (…
Generate and stress-test six evidence-specific research framings from an evidence pack before a project story is chosen.
Calculate activation barrier using Nudged Elastic Band (NEB) method with MLIPs.
Generate transition state structures for chemical reactions using React-OT.
Calculates gas adsorption isotherms via BVT/GCMC Monte Carlo simulations in a porous framework using MLIP.
Match an experimental spectrum (1H NMR, 13C NMR, IR) against predicted or database reference spectra for candidate ranking and structure confirmation. Supports local catalog lookup, public database fa…
Calculate vibrational frequencies, normal modes, zero-point energy, and IR spectra of molecules and clusters using MLIPs.
Open-source embedding database for AI applications. Store embeddings and metadata, perform vector and full-text search, filter by metadata. Simple 4-function API. Scales from notebooks to production c…
Google quantum computing framework. Use when targeting Google Quantum AI hardware, designing noise-aware circuits, or running quantum characterization experiments. Best for Google hardware, noise mode…
Prepare and validate research-only clinical decision-support evaluation, evidence-profile, cohort, survival, biomarker/model, privacy, and governance artifacts. Use for aggregate or synthetic research…
Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.
Find structurally similar chemical compounds using PubChem's 2D fast similarity engine via the PUG-REST API.
Prepares supercells for porous frameworks based on minimum interplanar distance and relaxes them using standard MLIP relaxation tools.
Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
>
Use when the identification strategy for a 《中国工业经济》 (China Industrial Economics) manuscript is multi-period / staggered DID or an event study. Mandates parallel-trends event-study plots, placebo tests…
Comprehensive citation management for academic research. Search OpenAlex, PubMed, and Google Scholar for papers, extract accurate metadata, validate citations, and generate properly formatted BibTeX e…
>