mol_type stringclasses 10
values | n_frames int64 100k 100k | energies listlengths 100k 100k |
|---|---|---|
rmd17_aspirin | 100,000 | [-406276.78125,-406272.40625,-406282.15625,-406275.0625,-406276.15625,-406277.875,-406283.0625,-4062(...TRUNCATED) |
rmd17_azobenzene | 99,988 | [-358670.25,-358670.8125,-358672.53125,-358673.59375,-358671.6875,-358673.65625,-358674.28125,-35866(...TRUNCATED) |
rmd17_benzene | 100,000 | [-145434.125,-145428.171875,-145427.3125,-145428.21875,-145430.609375,-145429.828125,-145432.40625,-(...TRUNCATED) |
rmd17_ethanol | 100,000 | [-97079.9140625,-97079.6015625,-97079.8203125,-97076.609375,-97076.578125,-97080.046875,-97073.71875(...TRUNCATED) |
rmd17_malonaldehyde | 100,000 | [-167303.515625,-167307.125,-167297.265625,-167307.03125,-167306.015625,-167311.75,-167303.4375,-167(...TRUNCATED) |
rmd17_naphthalene | 100,000 | [-241625.140625,-241638.140625,-241628.234375,-241638.265625,-241629.421875,-241635.890625,-241636.0(...TRUNCATED) |
rmd17_paracetamol | 100,000 | [-322827.40625,-322820.375,-322837.09375,-322829.90625,-322829.90625,-322826.125,-322825.6875,-32281(...TRUNCATED) |
rmd17_salicylic | 100,000 | [-310675.28125,-310677.625,-310683.875,-310656.09375,-310685.5,-310673.9375,-310673.46875,-310684.71(...TRUNCATED) |
rmd17_toluene | 100,000 | [-170028.78125,-170044.890625,-170045.671875,-170036.3125,-170044.375,-170040.8125,-170039.921875,-1(...TRUNCATED) |
rmd17_uracil | 100,000 | [-259811.484375,-259812.578125,-259816.984375,-259814.421875,-259817.984375,-259809.90625,-259814.42(...TRUNCATED) |
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