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 | C2/c (15) | 20.422 | 4.821 | 25.840 | 90.00 | 111.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.368 | 4.847 | 25.854 | 90.00 | 111.97 | 90.00 | -1625.244 eV | 0.16% | Download CIF |
| MACE-OFF | C2/c (15) | 20.542 | 4.679 | 25.694 | 90.00 | 112.87 | 90.00 | -185438.139 kJ/mol | 0.79% | Download CIF |
| UMA Best | C2/c (15) | 20.428 | 4.822 | 25.846 | 90.00 | 111.74 | 90.00 | -1624.256 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.154 | 5.036 | 24.650 | 90.00 | 113.15 | 90.00 | -1625.385 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.115 | 4.961 | 24.200 | 90.00 | 111.35 | 90.00 | -185438.217 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.485 | 4.972 | 24.950 | 90.00 | 111.94 | 90.00 | -1623.988 eV | 1.17% | 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.