mixture_T_id listlengths 3 3 | value float64 -7.47 -3.54 | T float64 293 318 | P float64 100 101 | cmp_ids listlengths 2 2 | cmp_mole_fractions listlengths 2 2 | joint_prediction float64 -7.46 -3.6 | joint_residual float64 -0.01 0.06 | joint_nonlinearity float64 -0 0.27 | joint_nonlinearity_std float64 0.01 0.04 | joint_leverage float64 0.04 0.26 | local_prediction float64 -7.47 -3.61 | local_residual float64 -0.01 0.07 | local_nonlinearity float64 -0 0.28 | local_nonlinearity_std float64 0 0.08 | local_leverage float64 0.13 0.88 | source_row_index int64 60.5k 96.1k | source_repo stringclasses 1
value | source_split stringclasses 1
value | source_revision stringclasses 1
value | mixture_id stringclasses 4
values | n_atoms int32 7.1k 18.3k | n_frames int32 20 20 | atom_elements listlengths 7.1k 18.3k | atom_molecule_id listlengths 7.1k 18.3k | molecule_smiles listlengths 2 2 | frames listlengths 20 20 | velocities listlengths 20 20 | box_vectors listlengths 20 20 | time_ps listlengths 20 20 | md_status stringclasses 1
value | md_config_hash stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
28,
1576,
313
] | -6.059315 | 313.15 | 101.325 | [
1576,
28
] | [
0.0997,
0.9003
] | -6.048144 | -0.011171 | 0.099534 | 0.008751 | 0.255306 | -6.047106 | -0.012209 | 0.099535 | 0.015398 | 0.860048 | 96,147 | ai4chems/nist-logv | well_fit | 51738e7948c770425625c72098bf7edaf18facda | well_fit_96147 | 7,100 | 20 | ["C","C","N","C","C","N","C","C","O","C","C","O","S","O","O","C","F","F","F","H","H","H","H","H","H"(...TRUNCATED) | [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0(...TRUNCATED) | [
"CCn1cc[n+](CCOC)c1.O=S(=O)([O-])C(F)(F)F",
"CC(C)O"
] | [[[1.7184079885482788,2.169581890106201,3.078623056411743],[1.8392802476882935,2.24326229095459,3.02(...TRUNCATED) | [[[-0.25411951541900635,-0.4681397080421448,0.8387572765350342],[0.3773663640022278,-0.6760653853416(...TRUNCATED) | [[[4.216837406158447,0.0,0.0],[0.0,4.216837406158447,0.0],[0.0,0.0,4.216837406158447]],[[4.219250202(...TRUNCATED) | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] | ok | |
[
111,
403,
318
] | -7.466372 | 318.15 | 101 | [
111,
403
] | [
0.45,
0.55
] | -7.462487 | -0.003885 | -0.00115 | 0.006439 | 0.03629 | -7.465396 | -0.000975 | -0.001591 | 0.000752 | 0.127161 | 60,462 | ai4chems/nist-logv | well_fit | 51738e7948c770425625c72098bf7edaf18facda | well_fit_60462 | 9,450 | 20 | ["C","C","N","C","C","C","C","C","C","H","H","H","H","H","H","H","H","H","H","H","C","C","N","C","C"(...TRUNCATED) | [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0(...TRUNCATED) | [
"CCNc1ccccc1",
"COC(C)(C)C"
] | [[[3.1424367427825928,2.215662717819214,2.3011386394500732],[2.9938862323760986,2.1628968715667725,2(...TRUNCATED) | [[[0.02593938075006008,0.2859688699245453,0.643478274345398],[-0.5621137619018555,-0.051631353795528(...TRUNCATED) | [[[4.661276340484619,0.0,0.0],[0.0,4.661276340484619,0.0],[0.0,0.0,4.661276340484619]],[[4.674961090(...TRUNCATED) | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] | ok | |
[
27,
245,
308
] | -3.544952 | 308.15 | 100 | [
245,
27
] | [
0.9014,
0.0986
] | -3.602881 | 0.057928 | 0.274429 | 0.043651 | 0.259835 | -3.614782 | 0.06983 | 0.276855 | 0.080795 | 0.875823 | 70,482 | ai4chems/nist-logv | well_fit | 51738e7948c770425625c72098bf7edaf18facda | well_fit_70482 | 18,334 | 20 | ["C","C","C","C","N","C","C","N","C","C","O","S","O","N","S","O","O","C","F","F","F","C","F","F","F"(...TRUNCATED) | [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0(...TRUNCATED) | [
"CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F",
"CO"
] | [[[4.089453220367432,3.7906670570373535,3.147709369659424],[3.9398813247680664,3.7812063694000244,3.(...TRUNCATED) | [[[0.3855403661727905,-0.5647233724594116,0.10711562633514404],[1.0075044631958008,-1.60290610790252(...TRUNCATED) | [[[6.731111526489258,0.0,0.0],[0.0,6.731111526489258,0.0],[0.0,0.0,6.731111526489258]],[[6.703973293(...TRUNCATED) | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] | ok | |
[
34,
1118,
293
] | -4.848261 | 293.15 | 100 | [
1118,
34
] | [
0.8001,
0.1999
] | -4.851713 | 0.003452 | 0.187635 | 0.012068 | 0.246369 | -4.842462 | -0.005799 | 0.19037 | 0.010559 | 0.401721 | 64,881 | ai4chems/nist-logv | well_fit | 51738e7948c770425625c72098bf7edaf18facda | well_fit_64881 | 13,200 | 20 | ["C","N","C","C","N","N","C","C","C","C","N","C","N","H","H","H","H","H","H","H","H","H","H","H","H"(...TRUNCATED) | [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0(...TRUNCATED) | [
"CN(C)C(=N)[NH+](C)C.c1c[n-]cn1",
"CCCO"
] | [[[3.7389650344848633,2.4544458389282227,3.106470823287964],[3.6031653881073,2.5006296634674072,3.09(...TRUNCATED) | [[[0.6837537288665771,-0.24712331593036652,0.594387412071228],[0.47024986147880554,0.401522189378738(...TRUNCATED) | [[[5.009620189666748,0.0,0.0],[0.0,5.009620189666748,0.0],[0.0,0.0,5.009620189666748]],[[4.993514060(...TRUNCATED) | [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
] | ok |
ai4chems/nist-logv-md
Molecular-dynamics frames conditioned on a Hugging Face viscosity
dataset derived from
CheMixHub's NIST-logV task.
Each row carries the source row's labels plus an MD trajectory generated at
the same state point ({T, P}). Built by
mixtureml-md-data at commit
c4bbf50.
Schema
Source columns (passed through from ai4chems/nist-logv:well_fit)
| column | type | description |
|---|---|---|
T |
float64 | temperature (K) |
P |
float64 | pressure (kPa) |
value |
float64 | log viscosity (experimental target) |
cmp_ids |
list<int64> | compound ids in the mixture |
cmp_mole_fractions |
list<float64> | mole fractions, aligned with cmp_ids |
mixture_T_id |
list<int64> | source (cmp_ids..., round(T)) key |
joint_*, local_* |
float64 | cubic-fit diagnostics (see source dataset card) |
Provenance columns
| column | type | description |
|---|---|---|
source_repo |
string | source HF repo id |
source_split |
string | source split name |
source_revision |
string | resolved commit sha of the source repo |
source_row_index |
int64 | row index in the source split's parquet |
MD columns (added by this pipeline)
| column | type | description |
|---|---|---|
mixture_id |
string | stable id of the form <source_split>_<source_row_index> |
n_atoms |
int32 | atoms per frame |
n_frames |
int32 | number of frames in frames |
atom_elements |
list<string> | element symbol per atom |
atom_molecule_id |
list<int32> | species index per atom (indexes molecule_smiles) |
molecule_smiles |
list<string> | one SMILES per unique component |
frames |
list<list<list<float32>>> | coordinates (n_frames, n_atoms, 3), nanometers |
velocities |
list<list<list<float32>>> | atom velocities (n_frames, n_atoms, 3), nm/ps |
box_vectors |
list<list<list<float32>>> | box vectors (n_frames, 3, 3), nanometers |
time_ps |
list<float32> | per-frame time in picoseconds |
md_status |
string | "ok" on success |
md_config_hash |
string | hash of force field + protocol + sampler config |
Generation
- Force field: OpenFF Sage 2.2.1 (
openff-2.2.1.offxml) - Partial charges: NAGL
openff-gnn-am1bcc-1.0.0 - Packing: Packmol, cubic periodic box at 1.0 g/mL initial density
- Protocol: minimize → 100 ps NVT warmup → 2 ns NPT equilibrate → 5 ns NPT production
- Timestep: 4 fs equilibrate/production with HMR (H mass = 3.0 amu)
- Frame sampler:
EvenStrideSampler(evenly spaced across production)
Source rows whose SMILES or parameterization cannot be handled by Sage 2.2.1
are omitted. See failed.txt next to the shards for the skip list.
Loading
from datasets import load_dataset
ds = load_dataset("ai4chems/nist-logv-md", split="train")
row = ds[0]
print(row["value"]) # experimental log viscosity
frames = row["frames"] # list of (n_atoms, 3) nm
print(len(frames), "frames,", row["n_atoms"], "atoms")
print(row["source_repo"], row["source_revision"]) # provenance
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