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) | 5.526 | 6.715 | 18.088 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.626 | 6.781 | 18.144 | 90.00 | 90.00 | 90.00 | -459.171 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.494 | 6.503 | 18.538 | 90.00 | 90.00 | 90.00 | -72206.089 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 5.541 | 6.727 | 18.102 | 90.00 | 90.00 | 90.00 | -452.553 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.438 | 7.008 | 18.003 | 90.00 | 90.00 | 90.00 | -459.108 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.188 | 7.024 | 18.252 | 90.00 | 90.00 | 90.00 | -72205.927 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.365 | 7.077 | 17.748 | 90.00 | 90.00 | 90.00 | -452.436 eV | 1.70% | 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.