Highlights
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pyVSPN
pyVSPN Publicattempt at augmenting chemical-bonding-graph-based GNNs with spatial information
Python
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SimonEnsemble/PoreMatMod.jl
SimonEnsemble/PoreMatMod.jl Publica find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replace…
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SimonEnsemble/PorousMaterials.jl
SimonEnsemble/PorousMaterials.jl PublicJulia package towards classical molecular modeling of nanoporous materials
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