MSR-ACC-TAE25
Collection
Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025. Atomization energies at CCSD(T)CBS at CCSD(T)CBS level of theory • 3 items • Updated
Datasets:
property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-05-11 20:57:01 2026-05-11 20:57:44 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 | atomic_forces listlengths | cauchy_stress listlengths | cauchy_stress_volume_normalized bool 0
classes | electronic_band_gap float64 | electronic_band_gap_type stringclasses 0
values | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 0.87 69.3 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | structure_hash stringlengths 128 128 | cell listlengths 3 3 | positions listlengths 2 17 | pbc listlengths 3 3 | chemical_formula_hill stringlengths 2 12 | chemical_formula_reduced stringlengths 1 12 | chemical_formula_anonymous stringclasses 115
values | elements listlengths 1 6 | elements_ratios listlengths 1 6 | atomic_numbers listlengths 2 17 | nsites int32 2 17 | nelements int32 1 6 | nperiodic_dimensions int32 0 0 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringlengths 543 543 | has_forces bool 1
class | has_stress bool 1
class | element_filter stringlengths 3 18 |
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0.5884220389383319,
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false,
false,
false
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"Cl",
"H",
"P",
"Si"
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0.14285714285714285,
0.42857142857142855,
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[
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0.44218820313441987,
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false,
false,
false
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[
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false,
false
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0.5,
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0.2
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[
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0.0474754... | [
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false,
false
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[
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0.0624033... | [
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false,
false
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0.5,
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[
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false,
false
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0.5,
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[
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[
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[
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[
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[
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Cite this dataset
Ehlert, S., Hermann, J., Vogels, T., Satorras, V. G., Lanius, S., Segler, M., Giesbertz, K. J., Kooi, D. P., Takeda, K., Huang, C., Luise, G., Berg, R., Gori-Giorgi, P., and Karton, A. MSR-ACC-TAE25 All. ColabFit, 2026. https://doi.org/None
Cite this dataset
Ehlert, S., Hermann, J., Vogels, T., Satorras, V. G., Lanius, S., Segler, M., Giesbertz, K. J., Kooi, D. P., Takeda, K., Huang, C., Luise, G., Berg, R., Gori-Giorgi, P., and Karton, A. MSR-ACC-TAE25 All. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_doigyz3mlwnb_0
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Dataset Name
MSR-ACC-TAE25 All
Description
MSR-ACC/TAE25 (Microsoft Research Accurate Chemistry Collection, Total Atomization Energies 2025) provides 73,040 total atomization energies (TAEs) at the CCSD(T)/CBS level obtained with the W1-F12 composite wavefunction protocol implemented in Molpro 2024.1. This is the complete MSR-ACC/TAE25 dataset of 73,040 molecules, comprising all structures prior to partitioning into canonical train and validation splits. The dataset covers the chemical space of closed-shell, charge-neutral, covalently bound equilibrium molecular structures containing up to 5 non-hydrogen atoms drawn from elements H through Ar, excluding rare gases. Molecular structures were generated by exhaustive graph enumeration and degree-sequence sampling, then optimized through a cascade of GFN2-xTB, r2SCAN-3c, and B3LYP-D3(BJ)/def2-TZVPP levels of theory (ORCA). Structures were filtered to exclude those with significant multireference character (%TAE[(T)] > 6% at CCSD(T)/6-31G*), triplet electronic ground states, or dissociated fragments. The W1-F12 protocol includes Hartree-Fock extrapolation to the complete basis set limit (cc-pVDZ-F12 and cc-pVTZ-F12, alpha=5), CCSD-F12b correlation, perturbative triples delta(T) using jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z basis sets (alpha=3.22), and a core-valence correction using cc-pwCVTZ. The dataset spans 45.1% organic and 54.9% inorganic molecules and provides broader chemical diversity than comparable datasets such as GDB-9 or VQM24/DMC. Additional data available in the source files, including DFT atomization energies at approximately 90 levels of theory, singlet-triplet gaps, %TAE[(T)] multireference diagnostics, and W1-F12 energy components, can be downloaded from ColabFit Exchange. It includes molecules overlapping with the W4-17 and GMTKN55 benchmark sets that are excluded from the train and validation splits.
Dataset authors
Sebastian Ehlert, Jan Hermann, Thijs Vogels, Victor Garcia Satorras, Stephanie Lanius, Marwin Segler, Klaas J.H. Giesbertz, Derk P. Kooi, Kenji Takeda, Chin-Wei Huang, Giulia Luise, Rianne van den Berg, Paola Gori-Giorgi, Amir Karton
Publication
https://doi.org/10.1038/s41597-026-07200-8
Original data link
https://huggingface.co/datasets/microsoft/msr-acc-tae25
License
CDLA-Permissive-2.0
Number of unique molecular configurations
73040
Number of atoms
540810
Elements included
Al, B, Be, C, Cl, F, H, Li, Mg, N, Na, O, P, S, Si
Properties included
atomization energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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