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) | 6.089 | 18.700 | 19.548 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.766 | 18.365 | 20.645 | 90.00 | 90.00 | 90.00 | -1558.652 eV | 2.12% | Download CIF |
| MACE-OFF | P212121 (19) | 6.033 | 18.085 | 19.388 | 90.00 | 90.00 | 90.00 | -178316.159 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 6.091 | 18.705 | 19.556 | 90.00 | 90.00 | 90.00 | -1551.037 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.767 | 18.370 | 20.639 | 90.00 | 90.00 | 90.00 | -1558.652 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.101 | 17.924 | 19.465 | 90.00 | 90.00 | 90.00 | -178316.138 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.194 | 18.306 | 19.741 | 90.00 | 90.00 | 90.00 | -1550.984 eV | 0.80% | 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.