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 | P-1 (2) | 9.087 | 12.360 | 12.826 | 78.71 | 83.27 | 70.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.123 | 8.484 | 12.865 | 87.73 | 77.74 | 75.99 | -445.989 eV | 12.57% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.019 | 12.277 | 12.796 | 78.62 | 83.45 | 70.19 | -106013.570 kJ/mol | 0.32% | Download CIF |
| UMA | P-1 (2) | 9.203 | 12.435 | 12.968 | 79.32 | 82.57 | 70.75 | -886.215 eV | 0.65% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.154 | 9.084 | 12.419 | 95.73 | 99.67 | 108.32 | -891.771 eV | 16.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.222 | 8.901 | 12.521 | 83.39 | 82.13 | 70.52 | -53006.778 kJ/mol | 10.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.335 | 9.047 | 12.742 | 82.52 | 81.34 | 71.53 | -443.094 eV | 10.26% | 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.