HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 7.608 | 8.786 | 29.906 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.581 | 8.740 | 29.897 | 90.00 | 90.00 | 90.00 | -1396.431 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.472 | 8.736 | 29.514 | 90.00 | 90.00 | 90.00 | -161602.176 kJ/mol | 0.61% | Download CIF |
| UMA Best | P212121 (19) | 7.617 | 8.796 | 29.933 | 90.00 | 90.00 | 90.00 | -1394.355 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.465 | 8.751 | 30.243 | 90.00 | 90.00 | 90.00 | -1396.457 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.430 | 8.777 | 29.546 | 90.00 | 90.00 | 90.00 | -161602.169 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.597 | 8.861 | 29.998 | 90.00 | 90.00 | 90.00 | -1394.337 eV | 0.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.