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) | 12.648 | 23.833 | 23.837 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 12.632 | 23.830 | 23.792 | 90.00 | 90.00 | 90.00 | -4898.259 eV | 0.05% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.776 | 22.760 | 23.907 | 90.00 | 90.00 | 90.00 | -571849.557 kJ/mol | 0.97% | Download CIF |
| UMA Best | Fdd2 (43) | 12.650 | 23.835 | 23.841 | 90.00 | 90.00 | 90.00 | -4887.027 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 12.756 | 23.602 | 23.911 | 90.00 | 90.00 | 90.00 | -4898.022 eV | 0.36% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 12.764 | 22.677 | 24.052 | 90.00 | 90.00 | 90.00 | -571849.304 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 12.724 | 23.914 | 24.118 | 90.00 | 90.00 | 90.00 | -4886.589 eV | 0.35% | 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.