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) | 25.834 | 34.325 | 4.155 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 25.586 | 33.370 | 4.324 | 90.00 | 90.00 | 90.00 | -2417.150 eV | 1.30% | Download CIF |
| MACE-OFF | Fdd2 (43) | 25.757 | 34.525 | 4.046 | 90.00 | 90.00 | 90.00 | -288856.754 kJ/mol | 0.58% | Download CIF |
| UMA Best | Fdd2 (43) | 25.838 | 34.326 | 4.155 | 90.00 | 90.00 | 90.00 | -2408.310 eV | 0.01% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 26.065 | 33.753 | 4.244 | 90.00 | 90.00 | 90.00 | -2417.046 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 26.044 | 34.542 | 3.989 | 90.00 | 90.00 | 90.00 | -288857.033 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 26.139 | 33.950 | 4.221 | 90.00 | 90.00 | 90.00 | -2408.242 eV | 0.64% | 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.