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 | Fdd2 (43) | 10.930 | 13.651 | 11.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 10.766 | 13.581 | 11.606 | 90.00 | 90.00 | 90.00 | -1186.092 eV | 0.50% | Download CIF |
| MACE-OFF | Fdd2 (43) | 10.551 | 13.227 | 11.578 | 90.00 | 90.00 | 90.00 | -140674.443 kJ/mol | 1.30% | Download CIF |
| UMA Best | Fdd2 (43) | 10.912 | 13.631 | 11.729 | 90.00 | 90.00 | 90.00 | -1183.081 eV | 0.06% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 10.707 | 13.584 | 11.612 | 90.00 | 90.00 | 90.00 | -593.049 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 10.635 | 13.076 | 11.579 | 90.00 | 90.00 | 90.00 | -70337.212 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 10.926 | 13.173 | 11.731 | 90.00 | 90.00 | 90.00 | -591.543 eV | 0.60% | 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.