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) | 5.091 | 6.133 | 22.838 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.969 | 6.091 | 22.534 | 90.00 | 90.00 | 90.00 | -462.611 eV | 0.74% | Download CIF |
| MACE-OFF | P212121 (19) | 5.030 | 6.228 | 22.492 | 90.00 | 90.00 | 90.00 | -78042.290 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 5.140 | 6.181 | 23.074 | 90.00 | 90.00 | 90.00 | -459.999 eV | 0.47% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.942 | 6.025 | 22.856 | 90.00 | 90.00 | 90.00 | -462.595 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.410 | 5.567 | 22.804 | 90.00 | 90.00 | 90.00 | -78042.270 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.609 | 5.644 | 23.774 | 90.00 | 90.00 | 90.00 | -459.900 eV | 3.71% | 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.