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 | P21 (4) | 9.182 | 5.147 | 10.187 | 90.00 | 96.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.966 | 4.592 | 9.550 | 90.00 | 95.05 | 90.00 | -325.644 eV | 3.35% | Download CIF |
| MACE-OFF | P21 (4) | 9.259 | 4.763 | 9.853 | 90.00 | 93.52 | 90.00 | -40283.205 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21 (4) | 9.198 | 5.146 | 10.193 | 90.00 | 96.34 | 90.00 | -324.028 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.104 | 4.638 | 9.666 | 90.00 | 94.66 | 90.00 | -325.608 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.279 | 4.794 | 9.839 | 90.00 | 93.38 | 90.00 | -40283.191 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21 (4) | 9.411 | 4.962 | 10.107 | 90.00 | 94.26 | 90.00 | -323.988 eV | 1.33% | 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.