Dataset
QM-22
Download Dataset XYZ file
| Name | QM-22 |
|---|---|
| Extended ID | QM-22_BowmanQuConteNandiHoustonYu__DS_qtjh8l700994_0 |
| Description | Includes CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. |
| Authors |
Joel M. Bowman Chen Qu Riccardo Conte Apurba Nandi Paul L. Houston Qi Yu |
| Elements |
C (25.39%) H (53.28%) N (1.7%) O (19.63%) |
| Number of Data Objects | 596,464 |
| Number of Configurations | 601,158 |
| Number of Atoms | 4,513,590 |
| Links |
https://github.com/jmbowma/QM-22 https://doi.org/10.1063/5.0089200 |
| Configuration Sets by Name |
QM-22-Tropolone — Tropolone configurations from QM-22 dataset. QM-22_OCHCO_cation — OCHCO_cation configurations from QM-22 dataset QM-22_syn-CH3CHOO — syn-CH3CHOO configurations from QM-22 dataset QM-22_Glycine — Glycine configurations from QM-22 dataset QM-22_Acetaldehyde_singlet — Acetaldehyde_singlet configurations from QM-22 dataset QM-22_H2CO_and_HCOH — H2CO_and_HCOH configurations from QM-22 dataset QM-22_Malonaldehyde — Malonaldehyde configurations from QM-22 dataset QM-22_Hydronium — Hydronium configurations from QM-22 dataset QM-22_N-methylacetamide — N-methylacetamide configurations from QM-22 dataset QM-22_Ethanol — Ethanol configurations from QM-22 dataset QM-22_Methane — Methane configurations from QM-22 dataset QM-22_Acetaldehyde_triplet — Acetaldehyde_triplet configurations from QM-22 dataset QM-22_Formic_acid_dimer — Formic_acid_dimer configurations from QM-22 dataset |
| Configuration Sets by ID |
CS_e6vuzf55xw8v_0 CS_vc3vhqk1tqwe_0 CS_8xp521ugtt1i_0 CS_eir76tjq21cy_0 CS_qn6we151hngh_0 CS_k30nf829njbc_0 CS_mu02h74ubscy_0 CS_ptt4b5yali97_0 CS_o1hbq7tj47n9_0 CS_tmz9y8d6zp66_0 CS_dhet4aifusu2_0 CS_jdaubffqucao_0 CS_8cjkh09ldhb3_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_qtjh8l700994_0 |
| Files | colabfitspec.json |
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