ibm-research/materials.pos-egnn
Graph Machine Learning • Updated
• 115 • 8
Search is not available for this dataset
numbers sequencelengths 1 444 | positions sequencelengths 1 444 | forces sequencelengths 1 444 | cell array 2D | pbc sequencelengths 3 3 | energy float32 -3,211.77 0.88 | stress array 2D | e_per_atom_relaxed float32 -14.27 -0 | mp_id stringlengths 4 10 | energy_per_atom float32 -14.27 0.29 | ef_per_atom_relaxed float32 -14.27 -0 | corrected_total_energy float32 -3,398.64 0.88 | ef_per_atom float32 -7.09 8.98 | task_id stringlengths 4 10 | calc_id int64 0 1 | ionic_step int64 0 199 | filename stringlengths 4 10 | extxyz_id int64 0 62 | num_atoms int64 1 444 | corrected_total_energy_relaxed float64 -3,410.48 -0 | energy_referenced float64 -330.31 565 | corrected_total_energy_referenced float64 -382.29 565 | corrected_total_energy_relaxed_referenced float64 -382.48 555 | composition sequencelengths 120 120 |
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