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  2. Datasets
  3. microsoft/msr-acc-tae25

microsoft

msr-acc-tae25

Microsoft Research Accurate Chemistry Collection — large dataset of high-accuracy electronic-structure calculations (TAE25 split) for training and evaluating quantum-chemistry ML models.

Original source
Rows
72,601
On disk
63 MB
Downloads
425

Last 30 days

Updated
Apr 24

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Column statistics

How the columns are distributed

Over 71,871 rows of default/train

atom-count:all

int
min
2
median
7
mean
7.41
max
17

atom-count:non-h

int

Splits

2
  • default/train
  • default/validation

Query support

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Provenance

Licence
cdla-permissive-2.0
Likes
7

Fields

ChemistryPhysics
min
0
median
4
mean
4.10
max
5

atomic_numbers

list
min
2
median
7
mean
7.41
max
17

fragments

int
min
1
median
1
mean
1
max
1

geometry

list
min
2
median
7
mean
7.41
max
17

graph:all

list
min
1
median
7
mean
7.33
max
18

graph:non-h

list
min
0
median
4
mean
3.93
max
9

molecular_charge

float
min
0
median
0
mean
0
max
0

molecular_multiplicity

int
min
1
median
1
mean
1
max
1

name

string_text
min
2
median
7
mean
7.19
max
12

sha1

string_text
min
40
median
40
mean
40
max
40

singlet-triplet-gap-s0-t1@b3lyp/def2-tzvp

float
min
3.0e-5
median
0.08
mean
0.09
max
0.37

0.00% empty

symbols

list
min
2
median
7
mean
7.41
max
17

tae:frac[(T)]@ccsd(t)/6-31g*

float
min
0
median
0.02
mean
0.02
max
0.29

0.35% empty

tae:frac[(T)]@w1-f12

float
min
0
median
0.03
mean
0.03
max
0.06

0.00% empty

tae@b3lyp-d3/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.04% empty

tae@b3lyp-d3/def2-svp

float
min
0.03
median
0.83
mean
0.86
max
2.56

0.05% empty

tae@b3lyp-d3/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae@b3lyp-d3/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.07% empty

tae@b3lyp-d3/ma-def2-svp

float
min
0.03
median
0.82
mean
0.86
max
2.55

0.05% empty

tae@b3lyp-d3/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.06% empty

tae@b3lyp/def2-qzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.04% empty

tae@b3lyp/def2-svp

float
min
0.03
median
0.81
mean
0.85
max
2.54

0.05% empty

tae@b3lyp/def2-tzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.05% empty

tae@b3lyp/ma-def2-qzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.07% empty

tae@b3lyp/ma-def2-svp

float
min
0.03
median
0.81
mean
0.84
max
2.53

0.05% empty

tae@b3lyp/ma-def2-tzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.06% empty

tae@b97-3c

float
min
6.1e-4
median
0.79
mean
0.82
max
2.45

tae@b97m-v/def2-qzvp

float
min
0.03
median
0.85
mean
0.88
max
2.55

0.03% empty

tae@b97m-v/def2-svp

float
min
0.03
median
0.84
mean
0.88
max
2.58

0.04% empty

tae@b97m-v/def2-tzvp

float
min
0.03
median
0.84
mean
0.87
max
2.54

0.03% empty

tae@b97m-v/ma-def2-qzvp

float
min
0.03
median
0.85
mean
0.88
max
2.55

0.27% empty

tae@b97m-v/ma-def2-svp

float
min
0.06
median
0.86
mean
0.89
max
2.58

14.7% empty

tae@b97m-v/ma-def2-tzvp

float
min
0.07
median
0.86
mean
0.89
max
2.54

14.7% empty

tae@gfn1-xtb

float
min
0.15
median
1.29
mean
2.03
max
259.74

0.33% empty

tae@gfn2-xtb

float
min
0.10
median
1.13
mean
1.17
max
3.14

0.07% empty

tae@m062x-d3/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.04% empty

tae@m062x-d3/def2-svp

float
min
0.04
median
0.82
mean
0.86
max
2.55

0.05% empty

tae@m062x-d3/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae@m062x-d3/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.13% empty

tae@m062x-d3/ma-def2-svp

float
min
0.04
median
0.82
mean
0.86
max
2.55

0.05% empty

tae@m062x-d3/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.07% empty

tae@m062x/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.04% empty

tae@m062x/def2-svp

float
min
0.04
median
0.82
mean
0.86
max
2.55

0.05% empty

tae@m062x/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae@m062x/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.13% empty

tae@m062x/ma-def2-svp

float
min
0.04
median
0.82
mean
0.86
max
2.55

0.05% empty

tae@m062x/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.07% empty

tae@pbeh-3c

float
min
0.03
median
0.83
mean
0.86
max
2.62

tae@r2scan-3c

float
min
0.02
median
0.83
mean
0.87
max
2.57

0.00% empty

tae@r2scan-d3/def2-qzvp

float
min
0.03
median
0.84
mean
0.87
max
2.55

0.04% empty

tae@r2scan-d3/def2-svp

float
min
0.03
median
0.83
mean
0.87
max
2.56

0.05% empty

tae@r2scan-d3/def2-tzvp

float
min
0.03
median
0.84
mean
0.87
max
2.55

0.05% empty

tae@r2scan-d3/ma-def2-qzvp

float
min
0.03
median
0.84
mean
0.87
max
2.55

0.07% empty

tae@r2scan-d3/ma-def2-svp

float
min
0.03
median
0.83
mean
0.86
max
2.56

0.05% empty

tae@r2scan-d3/ma-def2-tzvp

float
min
0.03
median
0.84
mean
0.87
max
2.54

0.05% empty

tae@r2scan/def2-qzvp

float
min
0.02
median
0.84
mean
0.87
max
2.55

0.04% empty

tae@r2scan/def2-svp

float
min
0.03
median
0.83
mean
0.86
max
2.56

0.05% empty

tae@r2scan/def2-tzvp

float
min
0.02
median
0.83
mean
0.87
max
2.54

0.05% empty

tae@r2scan/ma-def2-qzvp

float
min
0.03
median
0.84
mean
0.87
max
2.55

0.07% empty

tae@r2scan/ma-def2-svp

float
min
0.03
median
0.83
mean
0.86
max
2.56

0.05% empty

tae@r2scan/ma-def2-tzvp

float
min
0.02
median
0.83
mean
0.87
max
2.54

0.05% empty

tae@revdsd-pbep86-d3/def2-qzvp

float
min
0.03
median
0.83
mean
0.87
max
2.56

0.11% empty

tae@revdsd-pbep86-d3/def2-svp

float
min
0.03
median
0.80
mean
0.83
max
2.52

0.10% empty

tae@revdsd-pbep86-d3/def2-tzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.10% empty

tae@revdsd-pbep86-d3/ma-def2-qzvp

float
min
0.03
median
0.84
mean
0.87
max
2.56

0.13% empty

tae@revdsd-pbep86-d3/ma-def2-svp

float
min
0.03
median
0.80
mean
0.83
max
2.52

0.10% empty

tae@revdsd-pbep86-d3/ma-def2-tzvp

float
min
0.03
median
0.82
mean
0.85
max
2.52

0.12% empty

tae@revdsd-pbep86/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.55

0.11% empty

tae@revdsd-pbep86/def2-svp

float
min
0.03
median
0.79
mean
0.82
max
2.52

0.10% empty

tae@revdsd-pbep86/def2-tzvp

float
min
0.03
median
0.81
mean
0.84
max
2.51

0.10% empty

tae@revdsd-pbep86/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.55

0.13% empty

tae@revdsd-pbep86/ma-def2-svp

float
min
0.03
median
0.79
mean
0.83
max
2.51

0.10% empty

tae@revdsd-pbep86/ma-def2-tzvp

float
min
0.03
median
0.81
mean
0.84
max
2.51

0.12% empty

tae@w1-f12

float
min
0.03
median
0.83
mean
0.86
max
2.55

tae@wb97m-v/def2-qzvp

float
min
0.03
median
0.83
mean
0.87
max
2.55

0.03% empty

tae@wb97m-v/def2-svp

float
min
0.03
median
0.84
mean
0.87
max
2.59

0.02% empty

tae@wb97m-v/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.03% empty

tae@wb97m-v/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.87
max
2.55

0.62% empty

tae@wb97m-v/ma-def2-svp

float
min
0.03
median
0.83
mean
0.87
max
2.58

0.03% empty

tae@wb97m-v/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae@wb97x-2/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.53

0.11% empty

tae@wb97x-2/def2-svp

float
min
0.03
median
0.79
mean
0.82
max
2.50

0.10% empty

tae@wb97x-2/def2-tzvp

float
min
0.03
median
0.81
mean
0.84
max
2.49

0.10% empty

tae@wb97x-2/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.53

0.13% empty

tae@wb97x-2/ma-def2-svp

float
min
0.03
median
0.79
mean
0.83
max
2.49

0.10% empty

tae@wb97x-2/ma-def2-tzvp

float
min
0.03
median
0.81
mean
0.84
max
2.49

0.13% empty

tae@wb97x-d3/def2-qzvp

float
min
0.04
median
0.85
mean
0.88
max
2.56

0.03% empty

tae@wb97x-d3/def2-svp

float
min
0.04
median
0.84
mean
0.88
max
2.58

0.05% empty

tae@wb97x-d3/def2-tzvp

float
min
0.04
median
0.85
mean
0.88
max
2.56

0.05% empty

tae@wb97x-d3/ma-def2-qzvp

float
min
0.04
median
0.85
mean
0.88
max
2.56

0.06% empty

tae@wb97x-d3/ma-def2-svp

float
min
0.04
median
0.84
mean
0.88
max
2.58

0.05% empty

tae@wb97x-d3/ma-def2-tzvp

float
min
0.04
median
0.85
mean
0.88
max
2.56

0.05% empty

tae@wb97x-v/def2-qzvp

float
min
0.03
median
0.83
mean
0.87
max
2.55

0.02% empty

tae@wb97x-v/def2-svp

float
min
0.03
median
0.83
mean
0.86
max
2.56

0.02% empty

tae@wb97x-v/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.02% empty

tae@wb97x-v/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.87
max
2.55

0.03% empty

tae@wb97x-v/ma-def2-svp

float
min
0.03
median
0.82
mean
0.86
max
2.56

0.02% empty

tae@wb97x-v/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.02% empty

tae@wb97x/def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.03% empty

tae@wb97x/def2-svp

float
min
0.03
median
0.82
mean
0.86
max
2.56

0.05% empty

tae@wb97x/def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae@wb97x/ma-def2-qzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.06% empty

tae@wb97x/ma-def2-svp

float
min
0.03
median
0.82
mean
0.85
max
2.55

0.05% empty

tae@wb97x/ma-def2-tzvp

float
min
0.03
median
0.83
mean
0.86
max
2.54

0.05% empty

tae[HF]@w1-f12

float
min
2.1e-3
median
0.57
mean
0.60
max
1.97

tae[∆(T)]@w1-f12

float
min
0
median
0.02
mean
0.02
max
0.06

tae[∆CCSD]@w1-f12

float
min
0.03
median
0.23
mean
0.24
max
0.57

tae[∆CV]@w1-f12

float
min
-6.7e-3
median
2.7e-3
mean
2.8e-3
max
0.01