Dataset
ANI-1
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| Name | ANI-1 |
|---|---|
| Extended ID | ANI-1__Smith-Isayev-Roitberg__DS_p4evspy1ntcs_0 |
| Description | ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule. |
| Authors |
Justin S. Smith Olexandr Isayev Adrian E. Roitberg |
| DOI |
10.60732/a57b3cb3
https://commons.datacite.org/doi.org/10.60732/a57b3cb3 https://doi.datacite.org/dois/10.60732%2Fa57b3cb3 https://doi.org/10.60732/a57b3cb3 Cite as: Smith, J. S., Isayev, O., and Roitberg, A. E. "ANI-1." ColabFit, 2017. https://doi.org/10.60732/a57b3cb3. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (30.52%) H (55.32%) N (8.47%) O (5.69%) |
| Number of Configurations | 24,416,306 |
| Number of Atoms | 392,606,016 |
| Links |
https://doi.org/10.6084/m9.figshare.c.3846712.v1 https://doi.org/10.1038/sdata.2017.193 |
| Configuration Sets by Name |
ANI-1__num_heavy_7__high_energy — Configurations from ANI-1 with 7 heavy atoms and high energy ANI-1__num_heavy_8__standard_energy — Configurations from ANI-1 with 8 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_8__high_energy — Configurations from ANI-1 with 8 heavy atoms and high energy ANI-1__num_heavy_1__standard_energy — Configurations from ANI-1 with 1 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_2__standard_energy — Configurations from ANI-1 with 2 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_2__high_energy — Configurations from ANI-1 with 2 heavy atoms and high energy ANI-1__num_heavy_3__standard_energy — Configurations from ANI-1 with 3 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_4__standard_energy — Configurations from ANI-1 with 4 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_4__high_energy — Configurations from ANI-1 with 4 heavy atoms and high energy ANI-1__num_heavy_5__standard_energy — Configurations from ANI-1 with 5 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_5__high_energy — Configurations from ANI-1 with 5 heavy atoms and high energy ANI-1__num_heavy_6__standard_energy — Configurations from ANI-1 with 6 heavy atoms and standard energy (that is, not high energy) ANI-1__num_heavy_6__high_energy — Configurations from ANI-1 with 6 heavy atoms and high energy ANI-1__num_heavy_7__standard_energy — Configurations from ANI-1 with 7 heavy atoms and standard energy (that is, not high energy) |
| Configuration Sets by ID |
CS_amx8p9l55v0n_0 CS_b2eb54suldw6_0 CS_di8l1vc73nld_0 CS_gqxnb961hrm1_0 CS_ila5crlpnvf4_0 CS_k24u7jwfnrks_0 CS_kpfo6my3a7im_0 CS_mp669yt56jzx_0 CS_n9l3xapxficj_0 CS_tacujwjqyjx5_0 CS_u35wjqnoqwp6_0 CS_w3cf24fnjxr9_0 CS_y2cuqddfeaq5_0 CS_z9lew2bilt22_0 |
| Calculated Properties | |
| ColabFit ID | DS_p4evspy1ntcs_0 |
| Files | colabfitspec.json |
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