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 (4) | 10.801 | 5.617 | 15.056 | 90.00 | 96.24 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.089 | 5.411 | 14.491 | 90.00 | 97.87 | 90.00 | -591.769 eV | 1.83% | Download CIF |
| MACE-OFF | P21 (4) | 10.561 | 5.420 | 14.837 | 90.00 | 97.36 | 90.00 | -74666.710 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 10.807 | 5.619 | 15.071 | 90.00 | 96.27 | 90.00 | -589.522 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.333 | 5.288 | 14.654 | 90.00 | 98.76 | 90.00 | -591.756 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.604 | 5.370 | 15.096 | 90.00 | 96.63 | 90.00 | -74666.685 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 10.770 | 5.502 | 15.176 | 90.00 | 95.93 | 90.00 | -589.509 eV | 0.55% | 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.