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) | 10.290 | 13.579 | 8.340 | 90.00 | 95.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.414 | 12.965 | 8.329 | 90.00 | 95.42 | 90.00 | -750.917 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.092 | 13.262 | 8.145 | 90.00 | 95.59 | 90.00 | -88822.002 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 10.296 | 13.583 | 8.340 | 90.00 | 95.52 | 90.00 | -748.716 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.410 | 13.209 | 8.061 | 90.00 | 95.97 | 90.00 | -750.555 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.931 | 13.453 | 8.078 | 90.00 | 95.08 | 90.00 | -88821.909 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.010 | 13.745 | 8.336 | 90.00 | 94.53 | 90.00 | -748.613 eV | 0.76% | 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.