Datasets:

jablonkagroup
/

qmof_quantum

@article{Rosen_2021,
  doi = {10.1016/j.matt.2021.02.015},
  url = {https://doi.org/10.1016%2Fj.matt.2021.02.015},
  year = 2021,
  month = {may},
  publisher = {Elsevier {BV}},
  volume = {4},
  number = {5},
  pages = {1578--1597},
  author = {Andrew S. Rosen and Shaelyn M. Iyer and Debmalya Ray and Zhenpeng Yao and Al{\'{a}}n Aspuru-Guzik and Laura Gagliardi and Justin M. Notestein and Randall Q. Snurr},
  title = {Machine learning the quantum-chemical properties of metal{\textendash}organic frameworks for accelerated materials discovery},
  journal = {Matter}
}
@article{Rosen_2022,
  doi = {10.1038/s41524-022-00796-6},
  url = {https://doi.org/10.1038%2Fs41524-022-00796-6},
  year = 2022,
  month = {may},
  publisher = {Springer Science and Business Media {LLC}},
  volume = {8},
  number = {1},
  author = {Andrew S. Rosen and Victor Fung and Patrick Huck and Cody T. O'Donnell and Matthew K. Horton and Donald G. Truhlar and Kristin A. Persson and Justin M. Notestein and Randall Q. Snurr},
  title = {High-throughput predictions of metal{\textendash}organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration},
  journal = {npj Comput Mater}
}
@article{Jablonka_2023,
  doi = {10.1021/acscentsci.2c01177},
  url = {https://doi.org/10.1021%2Facscentsci.2c01177},
  year = 2023,
  month = {mar},
  publisher = {American Chemical Society ({ACS})},
  volume = {9},
  number = {4},
  pages = {563--581},
  author = {Kevin Maik Jablonka and Andrew S. Rosen and Aditi S. Krishnapriyan and Berend Smit},
  title = {An Ecosystem for Digital Reticular Chemistry},
  journal = {ACS Cent. Sci.} Central Science}
}

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text stringlengths 100 295	input stringlengths 100 295	answer_choices sequencelengths 0 0	correct_output_index float64
The MOF with the RCSR code sql, linker SMILES [O-]C(=O)CCC(=O)[O-], n1ccc(cc1)CCc1ccncc1, and node SMILES [Cu][Cu] has a density of 1.807 g/cm^3.	The MOF with the RCSR code sql, linker SMILES [O-]C(=O)CCC(=O)[O-], n1ccc(cc1)CCc1ccncc1, and node SMILES [Cu][Cu] has a density of 1.807 g/cm^3.	[]	null
The MOF with the topology sql, linker SMILES C(Cn1ncnc1)CCn1ncnc1, and node SMILES [Mn] has a density of 1.234 g/cm^3.	The MOF with the topology sql, linker SMILES C(Cn1ncnc1)CCn1ncnc1, and node SMILES [Mn] has a density of 1.234 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR code dia, linker SMILES CC1=NN=N[N]1, and node SMILES [Zn] has a density of 1.128 g/cm^3.	The metal-organic framework (MOF) with the RCSR code dia, linker SMILES CC1=NN=N[N]1, and node SMILES [Zn] has a density of 1.128 g/cm^3.	[]	null
The metal-organic framework (MOF) with the net kgd, linker SMILES [O]P(=O)(O)[O], [O]P(=O)([O])O, and node SMILES [O][V]O[V](O[V](O[V][O])[O])[O] has a density of 2.010 g/cm^3.	The metal-organic framework (MOF) with the net kgd, linker SMILES [O]P(=O)(O)[O], [O]P(=O)([O])O, and node SMILES [O][V]O[V](O[V](O[V][O])[O])[O] has a density of 2.010 g/cm^3.	[]	null
The reticular material with the RCSR code hcb, linker SMILES [O-]C(=O)c1ccc(cc1)C(=O)[O-], c1ncn(c1)Cc1nc2c([nH]1)cccc2, and node SMILES [OH2][Cd] has a mass density of 1.340 g/cm^3.	The reticular material with the RCSR code hcb, linker SMILES [O-]C(=O)c1ccc(cc1)C(=O)[O-], c1ncn(c1)Cc1nc2c([nH]1)cccc2, and node SMILES [OH2][Cd] has a mass density of 1.340 g/cm^3.	[]	null
The metal-organic framework with the topology sql, linker SMILES [O-]C(=O)CC1(CCCC1)CC(=O)[O-], n1ccc(cc1)c1ccncc1, and node SMILES [Cu][Cu] has a mass density of 1.705 g/cm^3.	The metal-organic framework with the topology sql, linker SMILES [O-]C(=O)CC1(CCCC1)CC(=O)[O-], n1ccc(cc1)c1ccncc1, and node SMILES [Cu][Cu] has a mass density of 1.705 g/cm^3.	[]	null
The metal-organic framework with the topology pcu, linker SMILES [O-]C(=O)c1ccc(cc1)C(=O)[O-], n1ncn(c1)Cc1ccc(cc1)Cn1cnnc1, and node SMILES [Zn] has a density of 1.751 g/cm^3.	The metal-organic framework with the topology pcu, linker SMILES [O-]C(=O)c1ccc(cc1)C(=O)[O-], n1ncn(c1)Cc1ccc(cc1)Cn1cnnc1, and node SMILES [Zn] has a density of 1.751 g/cm^3.	[]	null
The MOF with the RCSR identifier bey, linker SMILES CS([O])([O])[O], Cc1nc(C)c(nc1C)C, and node SMILES [Ag] has a mass density of 2.119 g/cm^3.	The MOF with the RCSR identifier bey, linker SMILES CS([O])([O])[O], Cc1nc(C)c(nc1C)C, and node SMILES [Ag] has a mass density of 2.119 g/cm^3.	[]	null
The metal-organic framework (MOF) with the topology sql, linker SMILES c1ccncn1, and node SMILES [Cd] has a mass density of 2.195 g/cm^3.	The metal-organic framework (MOF) with the topology sql, linker SMILES c1ccncn1, and node SMILES [Cd] has a mass density of 2.195 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR identifier pcu, linker SMILES Cc1nccnc1C, [S]C#N, and node SMILES [Cu][Cu] has a density of 2.192 g/cm^3.	The metal-organic framework (MOF) with the RCSR identifier pcu, linker SMILES Cc1nccnc1C, [S]C#N, and node SMILES [Cu][Cu] has a density of 2.192 g/cm^3.	[]	null
The MOF with the RCSR code sql, linker SMILES Nc1ccc(cc1)S([O])([O])[O], and node SMILES [OH2][Mn][OH2] has a density of 1.746 g/cm^3.	The MOF with the RCSR code sql, linker SMILES Nc1ccc(cc1)S([O])([O])[O], and node SMILES [OH2][Mn][OH2] has a density of 1.746 g/cm^3.	[]	null
The MOF with the RCSR code sql, linker SMILES [O-]C(=O)c1ccccc1N, and node SMILES [Ag][Ag] has a density of 2.367 g/cm^3.	The MOF with the RCSR code sql, linker SMILES [O-]C(=O)c1ccccc1N, and node SMILES [Ag][Ag] has a density of 2.367 g/cm^3.	[]	null
The MOF with the topology fes, linker SMILES [O-]C(=O)c1cc(ccc1c1ccc(cn1)C(=O)[O-])C(=O)O, and node SMILES [OH2][Zn] has a density of 1.859 g/cm^3.	The MOF with the topology fes, linker SMILES [O-]C(=O)c1cc(ccc1c1ccc(cn1)C(=O)[O-])C(=O)O, and node SMILES [OH2][Zn] has a density of 1.859 g/cm^3.	[]	null
The metal-organic framework (MOF) with the topology hcb, linker SMILES [O]P(=O)(O)O, [O]P(=O)(O)[O], and node SMILES [Ga] has a density of 2.028 g/cm^3.	The metal-organic framework (MOF) with the topology hcb, linker SMILES [O]P(=O)(O)O, [O]P(=O)(O)[O], and node SMILES [Ga] has a density of 2.028 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR code sql, linker SMILES [S]C#N, c1ccncn1, and node SMILES [Cd] has a mass density of 2.212 g/cm^3.	The metal-organic framework (MOF) with the RCSR code sql, linker SMILES [S]C#N, c1ccncn1, and node SMILES [Cd] has a mass density of 2.212 g/cm^3.	[]	null
The metal-organic framework with the net fes, linker SMILES [O]CC(CO)[O], and node SMILES [Zn] has a density of 2.308 g/cm^3.	The metal-organic framework with the net fes, linker SMILES [O]CC(CO)[O], and node SMILES [Zn] has a density of 2.308 g/cm^3.	[]	null
The metal-organic framework with the RCSR identifier sql, linker SMILES CN(C1=NN=N[N]1)N, and node SMILES [Ag][Ag] has a mass density of 2.595 g/cm^3.	The metal-organic framework with the RCSR identifier sql, linker SMILES CN(C1=NN=N[N]1)N, and node SMILES [Ag][Ag] has a mass density of 2.595 g/cm^3.	[]	null
The reticular material with the RCSR code sql, linker SMILES O=C1CN(C(=O)[N]1)C, and node SMILES [Ag][Ag] has a density of 2.378 g/cm^3.	The reticular material with the RCSR code sql, linker SMILES O=C1CN(C(=O)[N]1)C, and node SMILES [Ag][Ag] has a density of 2.378 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR code kgd, linker SMILES [O-]C(=O)CCc1cccnc1, and node SMILES [Cd] has a density of 1.937 g/cm^3.	The metal-organic framework (MOF) with the RCSR code kgd, linker SMILES [O-]C(=O)CCc1cccnc1, and node SMILES [Cd] has a density of 1.937 g/cm^3.	[]	null
The metal-organic framework with the net jsm, linker SMILES OC(=O)c1ccccc1C(=O)[O-], n1ccc(cc1)c1ccncc1, and node SMILES [Cd] has a mass density of 1.713 g/cm^3.	The metal-organic framework with the net jsm, linker SMILES OC(=O)c1ccccc1C(=O)[O-], n1ccc(cc1)c1ccncc1, and node SMILES [Cd] has a mass density of 1.713 g/cm^3.	[]	null
The metal-organic framework with the topology sql, linker SMILES Brc1cscc1P(=O)([O])[O], n1ccc(cc1)c1ccncc1, and node SMILES [Cu][Cu][Cu][Cu] has a density of 2.044 g/cm^3.	The metal-organic framework with the topology sql, linker SMILES Brc1cscc1P(=O)([O])[O], n1ccc(cc1)c1ccncc1, and node SMILES [Cu][Cu][Cu][Cu] has a density of 2.044 g/cm^3.	[]	null
The MOF with the RCSR identifier ant, linker SMILES [O-]C(=O)c1ccc(c(c1)n1cncc1)C(=O)[O-], and node SMILES [Zn][Zn] has a mass density of 1.030 g/cm^3.	The MOF with the RCSR identifier ant, linker SMILES [O-]C(=O)c1ccc(c(c1)n1cncc1)C(=O)[O-], and node SMILES [Zn][Zn] has a mass density of 1.030 g/cm^3.	[]	null
The reticular material with the RCSR identifier kgd, linker SMILES [O-]C(=O)C=Cc1cccnc1, and node SMILES [Cd] has a mass density of 1.965 g/cm^3.	The reticular material with the RCSR identifier kgd, linker SMILES [O-]C(=O)C=Cc1cccnc1, and node SMILES [Cd] has a mass density of 1.965 g/cm^3.	[]	null
The reticular material with the net sql, linker SMILES [O-]C(=O)CCC(=O)[O-], n1ccc(cc1)CN1CCN(CC1)Cc1ccncc1, and node SMILES [OH2][Zn][OH2] has a mass density of 1.507 g/cm^3.	The reticular material with the net sql, linker SMILES [O-]C(=O)CCC(=O)[O-], n1ccc(cc1)CN1CCN(CC1)Cc1ccncc1, and node SMILES [OH2][Zn][OH2] has a mass density of 1.507 g/cm^3.	[]	null
The metal-organic framework with the net sql, linker SMILES [O-]C(=O)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C(=O)[O-], and node SMILES [Cu][Cu] has a density of 1.778 g/cm^3.	The metal-organic framework with the net sql, linker SMILES [O-]C(=O)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C(=O)[O-], and node SMILES [Cu][Cu] has a density of 1.778 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR code qtz, linker SMILES CCC1=NC=C[N]1, and node SMILES [Cd] has a mass density of 1.678 g/cm^3.	The metal-organic framework (MOF) with the RCSR code qtz, linker SMILES CCC1=NC=C[N]1, and node SMILES [Cd] has a mass density of 1.678 g/cm^3.	[]	null
The MOF with the net bey, linker SMILES O=C1C(=O)C(=O)C1=O, and node SMILES [OH2][Sm][OH2] has a mass density of 2.930 g/cm^3.	The MOF with the net bey, linker SMILES O=C1C(=O)C(=O)C1=O, and node SMILES [OH2][Sm][OH2] has a mass density of 2.930 g/cm^3.	[]	null
The MOF with the net sql, linker SMILES Fc1ccc(c(c1)F)C(Cn1cncn1)(CN1[CH]N=C[N]1)O, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Zn] has a mass density of 1.647 g/cm^3.	The MOF with the net sql, linker SMILES Fc1ccc(c(c1)F)C(Cn1cncn1)(CN1[CH]N=C[N]1)O, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Zn] has a mass density of 1.647 g/cm^3.	[]	null
The MOF with the topology sql, linker SMILES [O-]C(=O)CN1C=CN([CH]1)CC(=O)[O-], and node SMILES [Zn] has a density of 1.850 g/cm^3.	The MOF with the topology sql, linker SMILES [O-]C(=O)CN1C=CN([CH]1)CC(=O)[O-], and node SMILES [Zn] has a density of 1.850 g/cm^3.	[]	null
The MOF with the topology srs, linker SMILES Cc1cc(C)nc(n1)N, [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-], and node SMILES [Ag] has a density of 2.022 g/cm^3.	The MOF with the topology srs, linker SMILES Cc1cc(C)nc(n1)N, [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-], and node SMILES [Ag] has a density of 2.022 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR code dia, linker SMILES N1CCNCC1, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Ni] has a mass density of 1.635 g/cm^3.	The metal-organic framework (MOF) with the RCSR code dia, linker SMILES N1CCNCC1, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Ni] has a mass density of 1.635 g/cm^3.	[]	null
The reticular material with the net lvt, linker SMILES n1ncc2c(c1)cnnc2, and node SMILES [Ag] has a density of 2.259 g/cm^3.	The reticular material with the net lvt, linker SMILES n1ncc2c(c1)cnnc2, and node SMILES [Ag] has a density of 2.259 g/cm^3.	[]	null
The metal-organic framework (MOF) with the topology sql, linker SMILES [O-]C(=O)CCCCC(=O)[O-], and node SMILES [Zn] has a density of 1.653 g/cm^3.	The metal-organic framework (MOF) with the topology sql, linker SMILES [O-]C(=O)CCCCC(=O)[O-], and node SMILES [Zn] has a density of 1.653 g/cm^3.	[]	null
The MOF with the topology sql, linker SMILES NC(=S)NN=Cc1ccncc1, [O-]C(=O)CCC(=O)[O-], and node SMILES [Zn] has a density of 1.591 g/cm^3.	The MOF with the topology sql, linker SMILES NC(=S)NN=Cc1ccncc1, [O-]C(=O)CCC(=O)[O-], and node SMILES [Zn] has a density of 1.591 g/cm^3.	[]	null
The MOF with the RCSR code sql, linker SMILES [O-]C(=O)c1cccc(c1)C(=O)[O-], and node SMILES [Zn][Zn] has a density of 1.358 g/cm^3.	The MOF with the RCSR code sql, linker SMILES [O-]C(=O)c1cccc(c1)C(=O)[O-], and node SMILES [Zn][Zn] has a density of 1.358 g/cm^3.	[]	null
The metal-organic framework (MOF) with the RCSR identifier sql, linker SMILES Cc1nccn1CCCCn1ccnc1C, O=C(c1ccccc1C(=O)[O-])c1ccc(cc1)C(=O)[O-], and node SMILES [Zn][Zn] has a density of 1.556 g/cm^3.	The metal-organic framework (MOF) with the RCSR identifier sql, linker SMILES Cc1nccn1CCCCn1ccnc1C, O=C(c1ccccc1C(=O)[O-])c1ccc(cc1)C(=O)[O-], and node SMILES [Zn][Zn] has a density of 1.556 g/cm^3.	[]	null
The metal-organic framework with the RCSR identifier pcu, linker SMILES C(Oc1ccc(cc1)n1cncc1)Oc1ccc(cc1)n1cncc1, [O-]C(=O)c1ccc2c(c1)ccc(c2)C(=O)[O-], and node SMILES [Cd] has a density of 1.591 g/cm^3.	The metal-organic framework with the RCSR identifier pcu, linker SMILES C(Oc1ccc(cc1)n1cncc1)Oc1ccc(cc1)n1cncc1, [O-]C(=O)c1ccc2c(c1)ccc(c2)C(=O)[O-], and node SMILES [Cd] has a density of 1.591 g/cm^3.	[]	null
The MOF with the RCSR identifier hcb, linker SMILES C(CN1[N]C=N[CH]1)CCN1[N]C=N[CH]1, [O-]C(=O)c1nccnc1C(=O)[O-], and node SMILES [OH2][Cd][OH2] has a mass density of 1.978 g/cm^3.	The MOF with the RCSR identifier hcb, linker SMILES C(CN1[N]C=N[CH]1)CCN1[N]C=N[CH]1, [O-]C(=O)c1nccnc1C(=O)[O-], and node SMILES [OH2][Cd][OH2] has a mass density of 1.978 g/cm^3.	[]	null
The MOF with the RCSR identifier hcb, linker SMILES NNC(=O)c1ccncc1, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Cd]I has a density of 1.571 g/cm^3.	The MOF with the RCSR identifier hcb, linker SMILES NNC(=O)c1ccncc1, [O-]C(=O)c1ccc(cc1)C(=O)[O-], and node SMILES [Cd]I has a density of 1.571 g/cm^3.	[]	null
The metal-organic framework with the net sql, linker SMILES n1ccc(cc1)C=Cc1ccncc1, and node SMILES [Cd] has a density of 1.655 g/cm^3.	The metal-organic framework with the net sql, linker SMILES n1ccc(cc1)C=Cc1ccncc1, and node SMILES [Cd] has a density of 1.655 g/cm^3.	[]	null