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  3. foundry-ml/foundry_qmc_ml_v1-1

foundry-ml

foundry_qmc_ml_v1-1

Quantum Monte Carlo (QMC) reference data for ML benchmarking — high-accuracy electronic structure calculations on small molecules.

Original source
Rows
1,175
On disk
1.3 MB
Downloads
31

Last 30 days

Updated
Dec 28

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Column statistics

How the columns are distributed

Over 1,175 rows of default/train

B3LYP

float
min
-437.50
median
-244.57
mean
-238.98
max
-40.50

DMC(B3LYP)

float

Splits

1
  • default/train

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Provenance

Licence
other
Likes
0

Fields

ChemistryPhysics
tabular-regressiontabular-classification
min
-437.46
median
-244.57
mean
-238.98
max
-40.51

DMC(B3LYP)_err

float
min
2.7e-4
median
7.1e-4
mean
7.2e-4
max
2.0e-3

DMC(HF)

float
min
-437.46
median
-244.56
mean
-238.97
max
-40.51

DMC(HF)_err

float
min
2.5e-4
median
7.3e-4
mean
7.5e-4
max
9.5e-3

DMC(PBE)

float
min
-437.47
median
-244.57
mean
-238.98
max
-40.51

DMC(PBE)_err

float
min
3.1e-4
median
7.1e-4
mean
8.9e-4
max
0.19

DMC(PBE0)

float
min
-437.46
median
-244.57
mean
-238.98
max
-40.51

DMC(PBE0)_err

float
min
2.8e-4
median
7.0e-4
mean
7.2e-4
max
3.3e-3

HF

float
min
-435.81
median
-243.18
mean
-237.68
max
-40.21

PBE

float
min
-437.25
median
-244.41
mean
-238.82
max
-40.46

PBE0

float
min
-437.25
median
-244.42
mean
-238.84
max
-40.47

fragment

int
min
1
median
588
mean
588
max
1,175

pymatgen

string_text
min
542
median
1,655
mean
1593.59
max
2,497

xyz

string_text
min
240
median
782
mean
751.34
max
1,189