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 | Pna21 (33) | 17.460 | 13.750 | 23.420 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.194 | 13.631 | 23.059 | 90.00 | 90.00 | 90.00 | -3832.164 eV | 0.66% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.077 | 13.816 | 23.146 | 90.00 | 90.00 | 90.00 | -408302.567 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pna21 (33) | 17.461 | 13.751 | 23.422 | 90.00 | 90.00 | 90.00 | -3819.051 eV | 0.00% | Download CIF |
| GAFF+MACE | Pna21 (33) | 17.246 | 13.532 | 22.860 | 90.00 | 90.00 | 90.00 | -3831.711 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.025 | 13.771 | 22.972 | 90.00 | 90.00 | 90.00 | -408302.659 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.487 | 13.601 | 23.359 | 90.00 | 90.00 | 90.00 | -3818.421 eV | 0.25% | 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.