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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
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cell
list
positions
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pbc
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dimension_types
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nperiodic_dimensions
int32
structure_hash
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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
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configuration_metadata
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configuration_metadata_id
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configuration_labels
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configuration_names
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configuration_dataset_ids
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configuration_last_modified
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configuration_hash
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configuration_id
string
dataset_name
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dataset_authors
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dataset_description
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dataset_elements
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dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
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dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
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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
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dataset_links
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dataset_doi
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dataset_hash
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dataset_id
string
dataset_extended_id
string
C5H4N2O2
C5H4N2O2
A5B4C2D2
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wB97x
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MD_9436855571093698995590801
2025-04-16T21:54:28
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PO_7589308794572712454228649
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MD_1240607327611975513960555
null
[ "ani1x-release_3150152", "ANI-2x-wB97X-631Gd__natoms_013__ix_383958" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T15:01:06
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CO_1001372151335523273731823
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
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C5H7N3
C5H7N3
A7B5C3
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Gaussian 09
wB97x
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null
[]
null
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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.
[ "C", "H", "N", "O" ]
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CC-BY-4.0
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C4H5NO3
C4H5NO3
A5B4C3D
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wB97x
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MD_9436855571093698995590801
2025-04-16T21:18:49
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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
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" ]
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2025-06-28T07:05:03
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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
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DS_ko3rpzre7bea_0
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
H4N2O
H4N2O
A4B2C
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MD_9436855571093698995590801
2025-04-16T21:54:52
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PO_7396511463113222398101706
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MD_4012450908473235813682172
null
[ "ani1x-release_4879063", "ANI-2x-wB97X-631Gd__natoms_007__ix_47770" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-02-29T04:18:13
10071806621548298811261660356019810549195531063319681082170093971924275487934806385289136530714102228368326173596943657799971572727662816353955788996943575
CO_1007180662154829881126166
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
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C11H18N2O2
C11H18N2O2
A18B11C2D2
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MD_9436855571093698995590801
2025-04-16T22:30:46
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MD_8956836795296469577140338
null
[ "ani1x-release_150671", "ANI-2x-wB97X-631Gd__natoms_033__ix_4291" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-02-29T16:23:55
10072918241290884330007120257680561436941286724372186776038063224348247103760712971345940585253131026250017573015971808267137192574324061518400039397853532
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", "O" ]
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C6H7NO2
C6H7NO2
A7B6C2D
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MD_9436855571093698995590801
2025-04-16T22:28:12
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MD_1086845055867124744315202
null
[ "ani1x-release_4064691", "ANI-2x-wB97X-631Gd__natoms_016__ix_273566" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-01T16:44:28
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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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2025-04-16T21:44:53
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MD_1086845055867124744315202
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[ "ani1x-release_2892878", "ANI-2x-wB97X-631Gd__natoms_015__ix_199790" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T14:57:56
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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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C8H12N2O2
C4H6NO
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2025-04-16T21:17:21
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MD_1086845055867124744315202
null
[ "ani1x-release_4577082", "ANI-2x-wB97X-631Gd__natoms_024__ix_47454" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-01T04:22:54
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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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C3H6O3
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2025-04-16T22:41:17
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MD_1086845055867124744315202
null
[ "ani1x-release_1685593", "ANI-2x-wB97X-631Gd__natoms_012__ix_228908" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T22:52:23
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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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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C8H8O4
C2H2O
A2B2C
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MD_9436855571093698995590801
2025-04-16T20:30:05
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MD_1086845055867124744315202
null
[ "ani1x-release_4686179", "ANI-2x-wB97X-631Gd__natoms_020__ix_117885" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T21:58:34
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CO_1008969563635335061985708
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
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C6H12
CH2
A2B
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[ 0.3333333333333333, 0.6666666666666666 ]
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null
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null
null
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MD_9436855571093698995590801
2025-04-16T20:31:33
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MD_1086845055867124744315202
null
[ "ani1x-release_3848137", "ANI-2x-wB97X-631Gd__natoms_018__ix_148624" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T14:11:22
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CO_1009374755553228906413601
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
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C6H11N3
C6H11N3
A11B6C3
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 7, 7, 7 ]
[ "C", "H", "N" ]
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Gaussian 09
wB97x
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MD_9436855571093698995590801
2025-04-16T22:26:36
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PO_2523651800429940602814407
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MD_1067823045134621667525468
null
[ "ani1x-release_3836929", "ANI-2x-wB97X-631Gd__natoms_020__ix_49182" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T21:58:31
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CO_1010950514317230968004933
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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2025-06-28T07:05:03
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2025-04-16T20:45:12
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MD_1086845055867124744315202
null
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2024-03-01T04:22:57
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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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2025-04-17T01:21:56
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MD_1086845055867124744315202
null
[ "ani1x-release_2428202", "ANI-2x-wB97X-631Gd__natoms_013__ix_325940" ]
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2024-03-04T15:01:16
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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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MD_9436855571093698995590801
2025-04-16T22:32:29
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MD_1086845055867124744315202
null
[ "ani1x-release_3999213", "ANI-2x-wB97X-631Gd__natoms_013__ix_490816" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T15:02:32
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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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C7H8O2
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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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2025-04-16T22:27:12
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MD_1086845055867124744315202
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2024-03-04T17:33:19
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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.
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2025-04-16T21:45:47
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MD_1086845055867124744315202
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ANI-1x
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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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2025-04-16T20:47:21
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MD_1086845055867124744315202
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[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-01T04:22:53
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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
2025-04-16T22:26:37
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MD_1086845055867124744315202
null
[ "ani1x-release_3883501", "ANI-2x-wB97X-631Gd__natoms_019__ix_95590" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T17:33:20
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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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C7H8N2
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MD_9436855571093698995590801
2025-04-16T20:31:02
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MD_1086845055867124744315202
null
[ "ani1x-release_4458088", "ANI-2x-wB97X-631Gd__natoms_017__ix_251326" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-01T17:06:06
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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.
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
C6H5NO
C6H5NO
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[ "ani1x-release_3944429", "ANI-2x-wB97X-631Gd__natoms_013__ix_486592" ]
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2024-03-04T15:02:25
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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.
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2025-04-16T21:47:45
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MD_1086845055867124744315202
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[ "ani1x-release_4650614", "ANI-2x-wB97X-631Gd__natoms_016__ix_369154" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-01T16:44:49
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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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2025-04-16T22:28:24
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MD_9059382347049642033213484
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[ "ani1x-release_2648265", "ANI-2x-wB97X-631Gd__natoms_015__ix_151390" ]
[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-04T14:57:55
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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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MD_1086845055867124744315202
null
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[ "DS_rde4chkdmm18_0", "DS_ko3rpzre7bea_0" ]
2024-03-05T05:47:54
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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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C5H7N3O
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2025-04-16T21:52:40
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MD_1086845055867124744315202
null
[ "ani1x-release_3468500", "ANI-2x-wB97X-631Gd__natoms_016__ix_164524" ]
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2024-03-01T16:44:44
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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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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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MD_9436855571093698995590801
2025-04-16T21:45:47
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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
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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.
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
End of preview. Expand in Data Studio

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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