cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17536526
title: modelforge curated dataset: QM9

description: Modelforge Curated QM9 Dataset:- 1000 conformer test dataset- Version: nc_1000_v1.2:

This provides a curated hdf5 file for a subset of the QM9 dataset to be used for testing purposes, designed to be compatible with modelforge, an infrastructure to implement and train NNPs.  This test dataset contains  1000 systems  with a single configuration for each unique molecule.

- This corrects a bug in the prior v1.1 that may have resulted in an incorrect value of the computed dipole moments. 

When applicable, the units of properties are provided in the datafile,  encoded as strings compatible with the openff-units package.  For more information about the structure of the data file, please see the following:



https://github.com/choderalab/modelforge/wiki/Dataset-and-curation#curation-module


Properties Included:     



atomic_numbers 

positions      



 "per_atom"

"nanometer"



partial_charges



"per_atom"

"elementary_charge"



polarizability 



"per_system"

"nanometer ** 3"



dipole_moment_per_system  (note, computed from partial charges)



"per_system"

"elementary_charge * nanometer"



dipole_moment_scalar_per_system (note, computed from partial charges)



"per_system"

"elementary_charge * nanometer"



energy_of_homo 



"per_system"

"kilojoule_per_mole"



lumo-homo_gap  



"per_system"

"kilojoule_per_mole"



zero_point_vibrational_energy  



"per_system"

"kilojoule_per_mole"



internal_energy_at_298.15K     



"per_system"

"kilojoule_per_mole"



internal_energy_at_0K  



"per_system"

"kilojoule_per_mole"



enthalpy_at_298.15K    



"per_system"

"kilojoule_per_mole"



free_energy_at_298.15K 



"per_system"

"kilojoule_per_mole"



heat_capacity_at_298.15K       



"per_system"

"kilojoule_per_mole / kelvin"



rotational_constants   



"per_system"

"gigahertz"



harmonic_vibrational_frequencies       



"per_system"

"1 / centimeter"



electronic_spatial_extent      



"per_system"

"nanometer ** 2"



smiles_gdb-17  



 "meta_data"

"meta_data"



inchi_corina    



"meta_data"



inchi_b3lyp    



"meta_data"



idx    



"meta_data"



tag    



"meta_data"




Original Source:

The QM9 dataset includes 133,885 organic molecules with up to nine total heavy atoms (C,O,N,or F; excluding H) original published by Ramakrishnan, et al. Properties in the QM9 dataset were calculated at the B3LYP/6-31G(2df,p) level of quantum chemistry.

Citations:

Original publication:



Ramakrishnan, R., Dral, P., Rupp, M. et al."Quantum chemistry structures and properties of 134 kilo molecules." Sci Data 1, 140022 (2014). https://doi.org/10.1038/sdata.2014.22


Source dataset, released with CCO 1.0 Universal license:



Ramakrishnan, Raghunathan; Dral, Pavlo; Rupp, Matthias; Anatole von Lilienfeld, O. (2014). Quantum chemistry structures and properties of 134 kilo molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.978904.v5
DOI: 10.60707/bdvw-v080
title: OREX-803208-102 STEM images
DOI: 10.25549/centuryfwy-ouc113788248
title: People mover no. 1 - Daniel Townsend, 1980-05-16

description: Enterprise interview: "People mover no. 1 - Daniel Townsend", The Enterprise, 1980 May 16.
DOI: 10.25549/centuryfwy-ouc113788120
title: People mover no. 1 - Daniel Townsend, 1980-05-16

description: Enterprise interview: "People mover no. 1 - Daniel Townsend", The Enterprise, 1980 May 16.
DOI: 10.25549/centuryfwy-ouc113787801
title: Blake, "Judge awards attorneys' fee of $2.2 million", 1980-04-01

description: Gene Blake, "Judge awards attorneys' fee of $2.2 million", Los Angeles Times, Metro/Local news/Editorial pages, Part II, 1980 April 01.
DOI: 10.25549/centuryfwy-ouc113788114
title: Rosenhause, "Subway impact on neighborhoods draws little thought--as yet", 1980-02-17

description: Sharon Rosenhause, "Subway impact on neighborhoods draws little thought--as yet", Los Angeles Times, Metro/Local news, Part II, 1980 February 17.
DOI: 10.25549/centuryfwy-ouc113788261
title: Barnhart, "Statement on the Century Freeway", 1981-07-02

description: R. A. (Ray Anderson) Barnhart, Federal Highway Administrator, "Statement on the Century Freeway", 1981 July 02.
DOI: 10.25549/centuryfwy-ouc113788214
title: Barnhart, "Statement on the Century Freeway", 1981-07-02

description: R. A. (Ray Anderson) Barnhart, Federal Highway Administrator, "Statement on the Century Freeway", 1981 July 02.
DOI: 10.25549/centuryfwy-ouc113788219
title: McAfee, "Life in Century Freeway corridor: 'hanging in' along desolation row", 1981-04-21

description: Paul McAfee, "Life in Century Freeway corridor: 'hanging in' along desolation row", Southeast News, B-1, 1981 April 21.
DOI: 10.25549/centuryfwy-ouc113788151
title: Phillips, Wolfe, "Century Freeway: road to nowhere. It stalls in political tangles involving Reagan, Brown", 1981-08-05

description: John R. Phillips, attorney with Center for Law in the Public Interest (representing the Century Freeway plaintiffs), Bob Wolfe, attorney formerly associated with the Center, "Century Freeway: road to nowhere. It stalls in political tangles involving Reagan, Brown", Los Angeles Times, Part II, 1981 August 05.
DOI: 10.25549/centuryfwy-ouc113788262
title: Parachini, "L. A. mass transit: it's a slow and agonizing procedure", 1982-05-16

description: Allan Parachini, "L. A. mass transit: it's a slow and agonizing procedure", Los Angeles Times, View, Part IV, 1982 May 16. Subheading: "Ideas since 1911 show what could have been". Continuation: "Transit: a history of L. A. proposals". Second continuation: "Transit history". Third continuation: "Transit: a family tree of systems". Fourth continuation: "Transit system". Fifth continuation: "Transit: a history of L. A. proposals".
DOI: 10.60707/dxze-9n73
title: OREX-803208-102 STEM images
DOI: 10.25549/centuryfwy-ouc113788264
title: Parachini, "L. A. mass transit: it's a slow and agonizing procedure", 1982-05-16

description: Allan Parachini, "L. A. mass transit: it's a slow and agonizing procedure", Los Angeles Times, View, Part IV, 1982 May 16. Subheading: "Ideas since 1911 show what could have been". Continuation: "Transit: a history of L. A. proposals". Second continuation: "Transit history". Third continuation: "Transit: a family tree of systems". Fourth continuation: "Transit system". Fifth continuation: "Transit: a history of L. A. proposals".
DOI: 10.25549/centuryfwy-ouc113788172
title: Manisco, "Roots of transit problem in Los Angeles run deep", 1982-02-04

description: Pat Manisco, "Roots of transit problem in Los Angeles run deep", University Times, California State University, Los Angeles, 1982 February 04.
DOI: 10.25549/centuryfwy-ouc113788229
title: Berland, "On photography: scenes of severed neighborhoods", 1983-10-02

description: Dinah Berland, "On photography: scenes of severed neighborhoods", Los Angeles Times, Calendar, 1983 October 02.
DOI: 10.25549/centuryfwy-ouc113787751
title: Ritter, "City is hit with racial bias suit", 1985-02-13

description: K. M. Ritter, "City is hit with racial bias suit", Wave Newspapers, Hawthorne, 1985 February 13.
DOI: 10.25549/centuryfwy-ouc113788242
title: Ritter, "City is hit with racial bias suit", 1985-02-13

description: K. M. Ritter, "City is hit with racial bias suit", Wave Newspapers, Hawthorne, 1985 February 13.
DOI: 10.25549/centuryfwy-ouc113788211
title: Trombley, "Caltrans pressured to clear toxic waste", 1984-01-30

description: William Trombley, "Caltrans pressured to clear toxic waste. Plan to leave deposit under interchange meets opposition from political figures", Los Angeles Times, 1984 January 30. Continuation: "Wastes: Caltrans pressured to clear hazardous deposits".
DOI: 10.25549/centuryfwy-ouc113788188
title: Trombley, "Caltrans pressured to clear toxic waste", 1984-01-30

description: William Trombley, "Caltrans pressured to clear toxic waste. Plan to leave deposit under interchange meets opposition from political figures", Los Angeles Times, 1984 January 30. Continuation: "Wastes: Caltrans pressured to clear hazardous deposits".
DOI: 10.25549/centuryfwy-ouc113787746
title: Trombley, Hebert, "High failure rate haunts minority contract efforts", 1987-12-30

description: William Trombley, Ray Hebert, "High failure rate haunts minority contract efforts", Los Angeles Times, Part I, 1987 December 30.
DOI: 10.25549/centuryfwy-ouc113788184
title: Trombley, Hebert, "Bold housing program develops big problems", 1987-12-28

description: William Trombley, Ray Hebert, "Bold housing program develops big problems. Plan plagued by shoddy construction, cost overruns, high vacancy rates, opposition", Los Angeles, Times, Part I, 1987 December 28.
DOI: 10.25549/centuryfwy-ouc113788241
title: Trombley, Hebert, "Road paved with good intentions", 1987-12-27

description: William Trombley, Ray Hebert, "Litigation, confusion: Road paved with good intentions", Los Angeles Times, Valley edition, Part I, 1987 December 27.
DOI: 10.25549/cassady-c85-559
title: The hunting of the snark : an agony, in eight fits, 2000

description: Synposis: A nonsense poem recounts the adventures of the Bellman and his crew and their challenges hunting a Snark. Illustrations by Iouri Shtapakov. "This book was produced in 2000 in a limited edition of two unique versions by Iouri Shtapakov in St. Petersburg. The illustrations are engraved in drypoint on plastic and hand-coloured with watercolour. The handwritten text is in black ink. The paper is Goznak 220G." -- Colophon. Enclosed in a dark grey suede and light grey, peach and beige leather case. Front and back illustrations stamped into brown leather and mounted. Interior of box is emerald green suede with gold leather pieces. Text laid in. Spec. Coll. copy is one of two copies and is signed by the artist.
DOI: 10.25549/cassady-c85-2183
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2189
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.15468/dl.wwajtg
title: Occurrence Download

description: A dataset containing 49495 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Neovison vison"
 ]
}

 The dataset includes 49495 records from 290 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018456-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/cassady-c85-2190
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2195
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/centuryfwy-ouc113788437
title: Public hearing, City of Downey 105 Freeway agreement, 1971-09-23

description: Reporter's transcript, public hearing, City of Downey 105 Freeway agreement, gymnasium, Downey High School, Downey, California, USA, 1971 September 23. Mayor Joseph G. Ferris presiding, hearing reporter Virginia Black.
DOI: 10.25549/centuryfwy-ouc113788411
title: Public hearing, City of Downey 105 Freeway agreement, 1971-09-23

description: Reporter's transcript, public hearing, City of Downey 105 Freeway agreement, gymnasium, Downey High School, Downey, California, USA, 1971 September 23. Mayor Joseph G. Ferris presiding, hearing reporter Virginia Black.
DOI: 10.25549/centuryfwy-ouc113788423
title: Public hearing, City of Downey 105 Freeway agreement, 1971-09-23

description: Reporter's transcript, public hearing, City of Downey 105 Freeway agreement, gymnasium, Downey High School, Downey, California, USA, 1971 September 23. Mayor Joseph G. Ferris presiding, hearing reporter Virginia Black.
DOI: 10.25549/centuryfwy-ouc113788563
title: Public hearing, City of Downey 105 Freeway agreement, 1971-09-23

description: Reporter's transcript, public hearing, City of Downey 105 Freeway agreement, gymnasium, Downey High School, Downey, California, USA, 1971 September 23. Mayor Joseph G. Ferris presiding, hearing reporter Virginia Black.
DOI: 10.25549/centuryfwy-ouc113788532
title: Public hearing, City of Downey 105 Freeway agreement, 1971-09-23

description: Reporter's transcript, public hearing, City of Downey 105 Freeway agreement, gymnasium, Downey High School, Downey, California, USA, 1971 September 23. Mayor Joseph G. Ferris presiding, hearing reporter Virginia Black.
DOI: 10.25549/cassady-c85-2206
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2208
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2214
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2221
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2225
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-c85-2231
title: The principles of parliamentary representation, 1884

description: Charles L. Dodgson (Lewis Carroll). The principles of parliamentary representation. London, England: Harrison and Sons, 1884 (Oxford, England: Baxter, printer). The "first private edition," comprising 150 copies without price on t.p. and "with the author's compliments" on the half-title. Cf. Williams, Madan, and Green. Item is no. 93 in Christies' South Kensington, Catalogue of auction, no. BKS-5056: The Nicholas Falletta Collection of Lewis Carroll books and manuscripts, 30 November 2005. Special Collections' copy is a presentation copy from the author to Sir. J. Conroy, Bart., November 7, 1884. Special Collections' copy is one of 150 copies.
DOI: 10.25549/cassady-ouc110767467
title: To all child-readers of "Alice's adventures in Wonderland", 1871

description: Text is signed and dated (p. 3): Lewis Carroll, Christmas, 1871. Place and date of publication from Williams, Madan, and Green. Page [1] at end blank.
DOI: 10.15468/dl.c8xdp6
title: Occurrence Download

description: A dataset containing 7896 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Plethodon idahoensis, Alauda arvensis, Numenius borealis, Phoebastria albatrus, Poecile cinctus, Pterodroma inexpectata, Pterodroma ultima, Puffinus carneipes, Stercorarius skua, Synthliboramphus scrippsi, Dicrostonyx hudsonius, Dicrostonyx nunatakensis, Dicrostonyx richardsoni, Lasiurus blossevillii, Lepus arcticus, Microtus townsendii, Myotis leibii, Sorex dispar, Sorex gaspensis, Sorex maritimensis, Tamias ruficaudus)",
 "OccurrenceStatus is Present",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "DistanceFromCentroidInMeters is greater than or equal to 2000",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil)"
 ]
 }
 },
 "Country is one of (Canada)"
 ]
}

 The dataset includes 7896 records from 60 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018458-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25549/cassady-c85-449
title: Lewis Carroll, letter, 1892-05-25, to Sallie Scrivener

description: Autograph letter (signed C.L.D.), Lewis Carroll [i.e. Charles Lutwidge Dodgson], Paddington Station, London, UK, letter card, 1892 May 25, to Sallie Scrivener, 39 York Place, Portman Square, London, UK. "Jealousy, between sisters is so undesirable a thing..." -- first line. Sallie Scrivener was the daughter of a friend, the actor Joseph Henry Sinclair (real name Scrivener). She was one of the children that Dodgson photographed for his hobby. Letter accompanied by a pencilled note from Nathan Comford Starr to Kirk (1958 May 13), prior owner of the letter.
DOI: 10.25549/cassady-ouc110767521
title: Autograph letter signed C.L. Dodgson, to Thomas Gibson Bowles, 1885 January 12

description: Autograph letter signed C.L. Dodgson, to Thomas Gibson Bowles, 1885 January 12. Criticizing Vanity Fair advertisement exhorting women that their first duty was to look beautiful. Bowles was editor of Vanity Fair. Handwritten letter in purple ink.
DOI: 10.25549/cassady-c85-2487
title: Catalogue of valuable books and manuscripts ancient and modern, 1902

description: Catalogue of valuable books and manuscripts ancient and modern: including another small selection from the library of Right Hon. the Earl of Orford. A collection of rare old plays, the collection of Dr. H.T. Griffiths, a collection of treatises on music, formed by the Earl of Gifford, important literary autographs of Byron, Browning, Scott, Shelley, Thackery, Wordsworth, etc., books from the library of "Lewis Carroll", rare Shakespeareana, American books & manuscripts, illuminated books of hours, interesting historical and other manuscripts, a large and interesting ollection of books and pamphlets by and relating to the J.P. Marat, Charlotte Corday, Anacharsis Cloots, and Gracchus Baboehf, formed by M. Chas. Pilotelle, rare books with woodcuts, etc., Kelmscott Press publications, interesting relics of Charles Dickens, books in fine bindings by the best binders, which will be sold by auction by Messrs. Sotheby, Wilkinson & Hodge, auctioneers of literary property & works illustrative of he fine arts, at their house no. 13, Wellington Street, Strand, W.C., on Thursday, 4th of December, 1902, and five following days, at one o'clock precisely. ❧ Series title: Sotheby, Wilkinson & Hodge. Catalogues of sales, 1902 December 4-10. ❧ Part of the G. Edward Cassady, M.D. and Margaret Elizabeth Cassady, R.N. Lewis Carroll Collection.
DOI: 10.25549/centuryfwy-ouc113788814
title: Your rights and benefits as a highway displacee under the federal relocation assistance program, pamphlet, 1981

description: United States Department of Transportation, Federal Highway Administration, "Your rights and benefits as a highway displacee under the federal relocation assistance program", pamphlet, 1981.
DOI: 10.25549/centuryfwy-ouc113788810
title: Your rights and benefits as a highway displacee under the federal relocation assistance program, pamphlet, 1981

description: United States Department of Transportation, Federal Highway Administration, "Your rights and benefits as a highway displacee under the federal relocation assistance program", pamphlet, 1981.