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) | 16.186 | 8.741 | 10.463 | 90.00 | 101.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.594 | 8.328 | 10.330 | 90.00 | 101.07 | 90.00 | -959.435 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 15.680 | 8.506 | 10.244 | 90.00 | 101.47 | 90.00 | -110297.374 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 16.094 | 8.729 | 10.330 | 90.00 | 101.22 | 90.00 | -953.901 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.638 | 8.335 | 10.429 | 90.00 | 102.57 | 90.00 | -959.415 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.650 | 8.507 | 10.279 | 90.00 | 102.25 | 90.00 | -110297.390 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.720 | 8.739 | 10.469 | 90.00 | 102.34 | 90.00 | -953.782 eV | 0.53% | 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.