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/c (14) | 16.423 | 17.134 | 25.762 | 90.00 | 97.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.297 | 16.624 | 26.714 | 90.00 | 93.41 | 90.00 | -4821.728 eV | 1.66% | Download CIF |
| MACE-OFF Best | P21/c (14) | 16.290 | 17.074 | 25.488 | 90.00 | 98.69 | 90.00 | -649330.824 kJ/mol | 0.44% | Download CIF |
| UMA | P21/c (14) | 16.519 | 17.172 | 26.523 | 90.00 | 98.28 | 90.00 | -4794.150 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.267 | 16.853 | 27.223 | 90.00 | 100.54 | 90.00 | -4820.529 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.065 | 17.063 | 25.852 | 90.00 | 98.83 | 90.00 | -649329.513 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.251 | 17.245 | 26.813 | 90.00 | 94.93 | 90.00 | -4792.233 eV | 1.25% | 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.