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RagnarB83 / ash Public

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Added SOAP descriptors and similarity calculation support.#477

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madhursharmaa wants to merge 4 commits intoRagnarB83:NEWRagnarB83/ash:NEWfrom

madhursharmaa:NEWmadhursharmaa/ash:NEWCopy head branch name to clipboard

Conversation Commits4 (4)Checks Files changed

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Added SOAP descriptors and similarity calculation support.#477
madhursharmaa wants to merge 4 commits intoRagnarB83:NEWfrom
madhursharmaa:NEW

Commits

Commits on Oct 28, 2025

Added SOAP descriptors and similarity calculation support. Have to specify one reference structure with which similarit would be calculated for all frames of trajectory file.
madhursharmaa
committed
added K-clustering algorithm for better selection of diverse data (w.r.t euclidean geometry vectors)
madhursharmaa
committed

Commits on Nov 17, 2025

Merge branch 'RagnarB83:NEW' into NEW
madhursharmaa
authored
module for using SOAP/Distance_matrix/Bond-order_matrix(from tblite-calc) as descriptors for unique selection
madhursharmaa
committed

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