Code and data to reproduce the figures included in the manuscript
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Apr 5, 2019 - Lasso
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kerogen
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Open-source toolkit for structure-informed analysis of molecular trajectories and trapping in dynamic amorphous porous media, with molecular-dynamics preprocessing, Bayesian inference, synthetic benchmarks, and pore-network statistics.
python molecular-dynamics molecular-simulation computational-physics bayesian-inference trajectory-analysis porous-media methane kerogen subdiffusion gas-transport single-particle-tracking anomalous-diffusion nanoporous-materials anomalous-transport molecular-trapping pore-network-modeling
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Sep 28, 2026 - Python
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