cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/1wd-37g-9za
title: Potamogeton pusillus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-3b5-1c7
title: Carex nigra subsp. nigra

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-3n4-y9b
title: Persicaria lapathifolia (L.) Gray

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-e2e-vfx
title: Trifolium medium L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-e3z-h1p
title: Plantago lanceolata L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-gpq-0p1
title: Carex media R.Br.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-hb9-xmw
title: Rumex acetosella var. tenuifolius Wallr.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-lbd-1hw
title: Drosera rotundifolia L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-qrk-04w
title: Vicia tetrasperma (L.) Schreb.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-wwn-e44
title: Neottia cordata (L.) Rich.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-5jb-l0x
title: Carex elongata L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wd-zt9-fcc
title: Lolium arundinaceum (Schreb.) Darbysh.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1we-8mz-nhw
title: Juncus gerardi Loisel.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1we-97g-k5v
title: Potentilla argentea L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1we-h39-e4t
title: Equisetum sylvaticum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1we-mtx-vmb
title: Allium ursinum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1we-mz1-j9p
title: Carex diandra Schrank

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-31x-mmd
title: Lolium perenne L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-565-j2w
title: Sinapis alba L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-chm-3p3
title: Rumex aquaticus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-ggz-emm
title: Dactylorhiza majalis subsp. lapponica (Laest. ex Hartm.) H.Sund.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-jlg-xn0
title: Gagea minima (L.) Ker Gawl.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-knf-lfy
title: Carex elata All.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-pwp-7bb
title: Poa pratensis L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-rpr-zkp
title: Rorippa palustris (L.) Besser

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-rq0-smj
title: Betula pendula Roth

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-sk3-vte
title: Bunias orientalis L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wf-xw9-3r9
title: Montia fontana L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-1ks-hrf
title: Descurainia sophia (L.) Webb ex Prantl

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-j3r-7d8
title: Alchemilla L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-jyd-5fl
title: Carex capillaris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-kse-xrh
title: Spergula arvensis subsp. sativa (Boenn.) Celak.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-sws-5fh
title: Carex nigra (L.) Reichard

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wg-zn1-q41
title: Lathyrus tuberosus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-2fg-9fz
title: Chenopodium probstii Aellen

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-45k-0vb
title: Woodsia alpina (Bolton) Gray

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-7h3-dhb
title: Eriophorum × medium Andersson

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-j6y-hwd
title: Carex dioica L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-jhr-c6p
title: Anemone nemorosa L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-m1w-lsw
title: Parnassia palustris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-mh6-lz7
title: Salix myrsinifolia subsp. myrsinifolia

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-rs8-8dd
title: Sisymbrium altissimum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wh-zny-6w5
title: Hedlundia hybrida (L.) Sennikov & Kurtto

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-30g-yjv
title: Anthoxanthum nitens (Weber) Y.Schouten & Veldkamp

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-4n3-qbx
title: Betula nana L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-929-2jm
title: Eriophorum angustifolium Honck.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-931-4ej
title: Poa pratensis L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-9gv-wxs
title: Delphinium consolida subsp. consolida

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-agn-enc
title: Lotus corniculatus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-bsh-c11
title: Alchemilla glaucescens Wallr.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-g48-0ah
title: Briza media L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-jc5-5n3
title: Agrostis capillaris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-c3k-m0j
title: Juncus filiformis L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wj-c7z-s3x
title: Carex digitata L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-hrw-wjm
title: Carex pilulifera L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-n08-ghk
title: Chrysosplenium alternifolium L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-p7s-mjw
title: Equisetum variegatum Schleich. ex F. Weber & D. Mohr

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-ppt-cp1
title: Eriophorum vaginatum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-q3y-37k
title: Carex echinata Murray

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wk-syf-bqf
title: Dryopteris filix-mas (L.) Schott

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-005-xj6
title: Carex brunnescens (Pers.) Poir.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-7dm-wyh
title: Cardamine bulbifera (L.) Crantz

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-hj2-lq4
title: Neottia cordata (L.) Rich.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-hxm-76s
title: Trifolium spadiceum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-ks9-lqj
title: Koenigia × fennica (Reiersen) T. M. Schust. & Reveal

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-mdg-ywm
title: Thlaspi arvense L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-qx0-w0y
title: Dryopteris expansa (C. Presl) Fraser-Jenk. & Jermy

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-tt4-2n8
title: Schoenoplectus tabernaemontani (C.C.Gmel.) Palla

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-wnv-cfk
title: Salix L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-0v0-3g3
title: Lipandra polysperma (L.) S. Fuentes, Uotila & Borsch

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wl-8aj-kk1
title: Trifolium arvense L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.17026/ar/p0pqga
title: PAN-00166375 - handle of Roman pitcher

description: &lt;p&gt;This find is registered at Portable Antiquities of the Netherlands with number PAN-00166375&lt;/p&gt;
description: Modified: 2025-11-17T16:20:48+01:00
DOI: 10.3535/1wl-y3s-k6m
title: Woodsia alpina (Bolton) Gray

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-8s7-c63
title: Chenopodium L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-91l-z4m
title: Juncus biglumis L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-erz-fpz
title: Stellaria crassifolia Ehrh.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-etw-y86
title: Arabidopsis × suecica (Fr.) Norrl.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-f85-vhe
title: Urtica dioica var. ssp. dioica var. holosericea

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-qa4-ph9
title: Melilotus officinalis (L.) Lam.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-rbb-b3b
title: Draba verna L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-th5-fzq
title: Lotus corniculatus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-adr-qwd
title: Argentina anserina (L.) Rydb.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-han-c7a
title: Dryas octopetala L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-hzg-1d7
title: Vicia hirsuta (L.) Gray

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wm-46z-pew
title: Lolium pratense (Huds.) Darbysh.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-rjf-6nm
title: Salix caprea x ssp. caprea × ssp. sphacelata

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-w55-van
title: Viscaria vulgaris Röhl.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-zx7-ety
title: Carex rostrata Stokes

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-3rr-zsx
title: Carex rotundata Wahlenb.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-5ne-f4j
title: Calamagrostis purpurea (Trin.) Trin.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-6d2-spv
title: Vahlodea atropurpurea (Wahlenb.) Fr.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-88e-ndw
title: Chenopodium L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-8m1-x6x
title: Silene viscosa (L.) Pers.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-94m-0ss
title: Potentilla neglecta Baumg.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-b1e-xqe
title: Poa remota Forselles

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-bvg-p8t
title: Lipandra polysperma (L.) S. Fuentes, Uotila & Borsch

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wn-q0f-78x
title: Calamagrostis lapponica (Wahlenb.) Hartm.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-elw-zja
title: Agrostis capillaris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wp-cmr-zy2
title: Deschampsia cespitosa x subsp. bottnica × subsp. cespitosa

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wq-6xr-djr
title: Plantae

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wq-lah-hhp
title: Lathyrus japonicus var. maritimus (L.) J.T.Kartesz & Gandhi

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wq-m0q-19q
title: Plantae

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wq-sf3-27n
title: Carex tenuiflora Wahlenb.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-2yb-12m
title: Potentilla chamissonis Hultén

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-4mf-pkv
title: Viscaria vulgaris Röhl.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-6m8-hp4
title: Trifolium repens L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-86p-rns
title: Najas marina L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-8cj-4s4
title: Potentilla argentea L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-nrm-vr9
title: Potamogeton pusillus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-r5l-y3h
title: Carex rotundata Wahlenb.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-t3c-y6b
title: Geum urbanum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-zhx-1gc
title: Triticum aestivum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wr-zyz-1h4
title: Agrostis gigantea Roth

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-1qf-g98
title: Atocion rupestre (L.) Oxelman

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-3wk-bqs
title: Lathyrus sylvestris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-79x-9pf
title: Plantae

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-7as-2rd
title: Chorispora tenella (Pall.) DC.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-8lx-wr1
title: Malus domestica (Suckow) Borkh.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-cpw-79t
title: Lepidium densiflorum Schrad.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-cvd-xdl
title: Stellaria longifolia (Regel) Muhl. ex Willd.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-hlr-bkd
title: Elodea canadensis Michx.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-nry-y3r
title: Eriophorum angustifolium Honck.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-qvd-j2m
title: Rumex acetosa L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-rnx-7bt
title: Lathyrus palustris L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-s7c-qdy
title: Geranium bohemicum L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-y2d-ss3
title: Alopecurus geniculatus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wt-53d-mg2
title: Carex nigra subsp. nigra

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-2rk-tbl
title: Carex elongata L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1ws-w8t-4n1
title: Sagittaria sagittifolia L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wt-cee-5vz
title: Erysimum cheiranthoides L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wt-9jt-y16
title: Eleocharis acicularis (L.) Roem. & Schult.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wt-dck-kvc
title: Carex mackenziei V.I.Krecz.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.3535/1wt-rp3-wbw
title: Carex chordorrhiza L.f.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.
DOI: 10.5281/zenodo.17991796
title: Curated Experimental MOF Structures with Assigned Charges for Simulation

description: This dataset contains curated experimental metal–organic framework (MOF) structures with assigned atomic charges, prepared for adsorption and binding-site simulations. It was used in the study “How well do conventional atomistic simulations predict adsorption binding sites in MOFs compared to experiment?” The dataset enables direct benchmarking of common force fields and charge-assignment schemes.

Directory Naming Convention

Each directory label encodes the key details of the corresponding simulation. The label is composed of sections separated by a double underscore (__). The directory labels closely match the MOF names reported in Table 1, using filesystem-compatible formatting, following the convention:

<Structure_Name>__<Guest_Molecule>__<Temperature>__<Pressure>

Structure Preprocessing

All structures were obtained from experimental crystallographic data, either from the Cambridge Structural Database (CSD) or from the supplementary information of the original publications. Each structure was carefully corrected to remove artifacts such as missing ligands, disordered fragments, and missing protons. The corrected structures were converted to P1 symmetry and their protons were geometry-optimized using DFT, as detailed in the Methods section of the paper. Atomic charges were then assigned using several commonly employed charge-assignment methods in adsorption simulations.

Each folder contains the following charge-assigned cif files:

Optimized structure: *_opt.cifDDEC6 charges (DFT-fitted via Chargemol): *_opt_ddec6.cifREPEAT charges (DFT-fitted): *_opt_repeat.cifMEPO-QEQ empirical charges: *_opt_mepoqeq.cifMEPO-ML machine-learned charges (trained on REPEAT): *_opt_mepoml.cif

Reference CSV File

These charge-assigned experimental structures are ready for GCMC, isotherm prediction, or binding-site localization studies. The dataset also includes a reference index file named Experimental_MOF_Dataset.csv. This CSV file provides a readable mapping between each directory and its reference DOI. In addition, the columns below were added as well:



In_Table1_Set: Identifies the MOFs included in Table 1 of the main text, where the core binding-site analyses were conducted using UFF and REPEAT.

In_RMSE_RMSD_Set: Marks the MOFs used to calculate RMSE and RMSD differences across all force-field and charge-method combinations.

Has_Isotherms: Indicates the structures for which adsorption isotherms were computed and included in the study.
DOI: 10.3535/1wv-1jn-vza
title: Cypripedium calceolus L.

description: Digital Specimen for the physical specimen hosted at Finnish Museum of Natural History.