Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C5H4N2O2
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Gaussian 09
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wB97x
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[]
| null | null | null | -12,320.061644 | null | 5.025645 | 2.182647 |
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MD_9436855571093698995590801
| 2025-04-16T21:54:28 |
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PO_7589308794572712454228649
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MD_1240607327611975513960555
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[
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[
"DS_rde4chkdmm18_0",
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CO_1001372151335523273731823
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ANI-1x
|
[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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[]
| null | null | null | -9,764.213305 | null | 4.11502 | 1.547314 |
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MD_9436855571093698995590801
| 2025-04-16T21:26:50 |
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PO_7766112621303817339901307
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MD_6912535944061340786721695
| null |
[
"ani1x-release_3427663",
"ANI-2x-wB97X-631Gd__natoms_015__ix_251345"
] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T14:58:05 |
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|
CO_1005731515810670744622579
|
ANI-1x
|
[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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C4H5NO3
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C4H5NO3
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wB97x
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[]
| null | null | null | -11,854.723727 | null | 12.528967 | 4.964527 |
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MD_9436855571093698995590801
| 2025-04-16T21:18:49 |
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PO_6362383806725083171707993
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|
MD_1086845055867124744315202
| null |
[
"ani1x-release_2288530",
"ANI-2x-wB97X-631Gd__natoms_013__ix_289451"
] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T15:01:46 |
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CO_1006720385309213387719278
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ANI-1x
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[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
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"N",
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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H4N2O
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -5,088.101347 | null | 3.828593 | 2.281757 |
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MD_9436855571093698995590801
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PO_7396511463113222398101706
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|
MD_4012450908473235813682172
| null |
[
"ani1x-release_4879063",
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] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-02-29T04:18:13 |
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CO_1007180662154829881126166
|
ANI-1x
|
[
"Justin S. Smith",
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"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
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] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
|
C11H18N2O2
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C11H18N2O2
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A18B11C2D2
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -18,765.912576 | null | 4.700006 | 1.728617 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T22:30:46 |
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|
PO_4384462657982663979814880
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|
MD_8956836795296469577140338
| null |
[
"ani1x-release_150671",
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] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-02-29T16:23:55 |
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|
CO_1007291824129088433000712
|
ANI-1x
|
[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
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] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
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MD_9436855571093698995590801
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[
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| null | null | null | -7,826.918845 | null | 15.576796 | 5.584889 |
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MD_9436855571093698995590801
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[
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[
"DS_rde4chkdmm18_0",
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CO_1007422056454847656512919
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ANI-1x
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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[]
| null | null | null | -15,554.26276 | null | 14.007578 | 5.748004 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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[
"DS_rde4chkdmm18_0",
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CO_1007947472535433939951254
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ANI-1x
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[
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"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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| null | null | null | -16,596.718523 | null | 48.518993 | 10.602583 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1008969563635335061985708
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C6H12
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[]
| null | null | null | -6,412.041265 | null | 11.157142 | 5.121478 |
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MD_9436855571093698995590801
| 2025-04-16T20:31:33 |
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MD_1086845055867124744315202
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[
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[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T14:11:22 |
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CO_1009374755553228906413601
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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|
[
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C6H11N3
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C6H11N3
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -10,865.893688 | null | 3.160768 | 1.323838 |
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MD_9436855571093698995590801
| 2025-04-16T22:26:36 |
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MD_1067823045134621667525468
| null |
[
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[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
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CO_1010950514317230968004933
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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C9H11NO3
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C9H11NO3
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -17,127.727425 | null | 16.366201 | 6.813393 |
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MD_9436855571093698995590801
| 2025-04-16T20:45:12 |
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1016845351044926338500145
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ANI-1x
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[
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MD_1402670677598446723235083
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[
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CO_1024977405146916915154188
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ANI-1x
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"Kipton Barros",
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"Olexandr Isayev",
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C6H10N2O
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| null | null | null | -11,403.487619 | null | 9.053251 | 5.031635 |
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MD_9436855571093698995590801
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[
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[
"DS_rde4chkdmm18_0",
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CO_1025191598898749288520218
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ANI-1x
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[
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"Nicholas Lubbers",
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"Adrian E. Roitberg",
"Olexandr Isayev",
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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C2H5NO2
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C2H5NO2
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| null | null | null | -7,731.553259 | null | 13.160833 | 4.845488 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1025527276244310014878037
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ANI-1x
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C8H12N2O2
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Gaussian 09
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wB97x
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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| null | null | null | -8,458.783218 | null | 13.994193 | 4.404423 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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ANI-1x
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C7H8N2
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| null | null | null | -10,360.2162 | null | 10.761729 | 4.843897 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C6H5NO
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MD_9436855571093698995590801
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[
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| null | null | null | -12,476.834702 | null | 14.408231 | 6.561679 |
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MD_9436855571093698995590801
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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wB97x
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| null | null | null | -10,772.837832 | null | 3.222543 | 1.512543 |
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MD_9436855571093698995590801
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MD_9059382347049642033213484
| null |
[
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[
"DS_rde4chkdmm18_0",
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] | 2024-03-04T14:57:55 |
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CO_1044104408364485488332818
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ANI-1x
|
[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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MD_9436855571093698995590801
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[
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MD_9436855571093698995590801
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[
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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| null | null | null | -12,350.88233 | null | 1.913347 | 0.718788 |
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MD_9436855571093698995590801
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{"wb97x_dz": {"cm5_charges": {"source-value": [-0.050032999366521835, 0.07418999820947647, -0.10425300151109695, 0.03118699975311756, 0.11382800340652466, 0.32795900106430054, 0.09646499902009964, 0.10927099734544754, 0.11228100210428238, 0.14859899878501892, 0.3615019917488098, -0.21886900067329407, -0.2043749988079071, -0.46363401412963867, -0.33413800597190857]}, "dipole": {"source-value": [-0.7363882064819336, 0.6162306070327759, 0.17674562335014343]}, "hirshfeld_charges": {"source-value": [0.0242490004748106, 0.007325000129640102, -0.06975000351667404, -0.034178998321294785, 0.13564500212669373, 0.14366799592971802, 0.03074299916625023, 0.04695399850606918, 0.056609999388456345, 0.08549799770116806, 0.1832910031080246, -0.1187020018696785, -0.09901200234889984, -0.2543010115623474, -0.1380620002746582]}}, "hash": "7797995214363890867081543339183963034298758665497338774907294303858907744863820059179268844525342343990639481717648009792255550662705929319095236792803366", "id": "MD_7797995214363890867081543"}
|
MD_7797995214363890867081543
| null |
[
"ani1x-release_3309318",
"ANI-2x-wB97X-631Gd__natoms_015__ix_220750"
] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T14:58:18 |
10479289253144009303682094946286892492664871231761698928045549205694619971501826417838569899795450763656998411601385036696667218526218855261096583382254535
|
CO_1047928925314400930368209
|
ANI-1x
|
[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
"O"
] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.3296261376132212,
0.48685801825993863,
0.10119124215881738,
0.08232460196802283
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41597-020-0473-z', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.4712477.v1', 'other': ['https://doi.org/10.1063/1.5023802', 'https://doi.org/10.1038/s41467-019-10827-4', 'https://doi.org/10.1126/sciadv.aav6490', 'https://github.com/aiqm/ANI1x_datasets']}
|
10.60732/dd0270c8
|
785473964153196997320040420169754250067342057011871415210483153272437591273268795323484757942604762341481532754720510964406739281535011388083018377390491
|
DS_ko3rpzre7bea_0
|
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
|
End of preview. Expand
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Cite this dataset
Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. ANI-1x. ColabFit, 2023. https://doi.org/10.60732/dd0270c8
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_ko3rpzre7bea_0
Dataset Name
ANI-1x
Description
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Adrian E. Roitberg, Olexandr Isayev, Sergei Tretiak
Publication
https://doi.org/10.1038/s41597-020-0473-z
Original data link
https://doi.org/10.6084/m9.figshare.c.4712477.v1
License
CC-BY-4.0
Number of unique molecular configurations
308645
Number of atoms
5229919
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
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