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) | 9.671 | 9.835 | 10.397 | 88.64 | 89.19 | 82.13 | - | - | Download CIF |
| MACE | P-1 (2) | 9.693 | 9.782 | 9.943 | 87.19 | 87.85 | 83.55 | -653.689 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 9.574 | 9.692 | 10.239 | 89.53 | 89.40 | 82.02 | -72746.474 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 9.665 | 9.827 | 10.386 | 88.61 | 89.14 | 82.17 | -650.673 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.740 | 9.743 | 9.914 | 87.18 | 84.79 | 86.65 | -653.719 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.489 | 9.687 | 10.227 | 87.97 | 89.84 | 81.13 | -72746.471 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.635 | 9.763 | 10.312 | 90.37 | 90.26 | 98.00 | -650.637 eV | 2.05% | 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.