chem-sorption-gcmc
Calculates gas adsorption isotherms via BVT/GCMC Monte Carlo simulations in a porous framework using MLIP.
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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…
Drafting and review of clinical/biomedical research manuscripts following IMRaD structure and applicable reporting guidelines (TRIPOD+AI for prediction models, CONSORT-AI for clinical trials with AI, …
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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.
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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…
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Create safety-bounded draft structures and run local deterministic checks for clinical case, diagnostic, trial, safety, and aggregate research reports. Use only with synthetic, de-identified, or aggre…
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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.
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Reporting of statistical analyses in clinical/biomedical manuscripts according to STROBE, TRIPOD+AI and journal expectations. Covers descriptive statistics, hypothesis testing, regression models (logi…
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