packmol-generate-mixture
jinzhezenggroup
A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…
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Results: 31
jinzhezenggroup
A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…
jinzhezenggroup
A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP…
asavine
Companion code for "Modern Computational Finance: AAD and Parallel Simulations" (Antoine Savine, Wiley, 2018)
jupyter-book
Create beautiful, publication-quality books and documents from computational content.
foryourhealth111-pixel
Cloud laboratory platform for automated protein testing and validation. Use when designing proteins and needing experimental validation including binding assays, express…
adtzlr
Open finite element infrastructure for nonlinear computational mechanics.
argonne-lcf
Agentic framework for computational chemistry and materials science workflows
adaptyvbio
Versatile computational pipeline for processing protein structure data for deep learning applications.
BiomedSciAI
A standardized Python API with necessary preprocessing, machine learning and explainability tools to facilitate graph-analytics in computational pathology.
K-Dense-AI
Applies the computational biology and AI-driven reasoning of Aviv Regev (computational biologist, Genentech, single-cell genomics). Use this skill whenever the user is d…
AlterLab-IEU
Extract and preprocess tiles from whole-slide images (WSI) with histolab — OpenSlide-backed slide loading, tissue detection and masks, Random/Grid/Score tile extraction,…
th3vib3coder
Scientific research engine with adversarial review, tree search, and serendipity detection. Use when: exploring hypotheses, validating findings against literature, runni…
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