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) | 7.774 | 12.603 | 15.483 | 104.46 | 92.58 | 90.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.929 | 12.400 | 15.574 | 104.50 | 90.75 | 92.49 | -1012.885 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 7.736 | 12.496 | 15.091 | 103.99 | 91.89 | 90.88 | -108092.491 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 7.776 | 12.610 | 15.492 | 104.46 | 92.58 | 90.61 | -1010.085 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.053 | 12.387 | 15.363 | 103.21 | 90.81 | 92.53 | -1012.859 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.996 | 12.612 | 14.718 | 101.95 | 93.15 | 90.95 | -108092.428 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.079 | 12.687 | 14.935 | 102.22 | 93.19 | 90.97 | -1009.928 eV | 1.65% | 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.