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) | 7.006 | 10.482 | 10.580 | 60.49 | 79.61 | 83.45 | - | - | Download CIF |
| MACE | P-1 (2) | 6.440 | 10.329 | 10.388 | 60.23 | 84.06 | 76.22 | -406.264 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.633 | 10.251 | 10.258 | 60.55 | 77.91 | 81.98 | -40596.470 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 7.000 | 10.492 | 10.590 | 60.48 | 79.56 | 83.43 | -405.709 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.692 | 10.370 | 10.415 | 60.57 | 74.26 | 75.40 | -406.152 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.894 | 10.232 | 10.331 | 119.52 | 90.24 | 106.54 | -40596.464 kJ/mol | 9.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.218 | 10.422 | 10.510 | 119.60 | 91.27 | 103.95 | -405.616 eV | 9.16% | 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.