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 | P-1 (2) | 12.270 | 19.633 | 20.422 | 75.23 | 72.67 | 75.36 | - | - | Download CIF |
| MACE | P-1 (2) | 12.263 | 19.563 | 20.403 | 75.19 | 72.57 | 75.31 | -3017.983 eV | 0.10% | Download CIF |
| MACE-OFF | P-1 (2) | 12.174 | 19.204 | 19.929 | 75.42 | 72.23 | 75.66 | -348380.346 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 12.273 | 19.638 | 20.425 | 75.24 | 72.67 | 75.37 | -3006.655 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.324 | 18.685 | 20.822 | 76.69 | 74.73 | 76.99 | -3017.753 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.940 | 19.025 | 20.310 | 76.80 | 74.68 | 76.73 | -348378.825 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.117 | 19.220 | 20.728 | 77.06 | 74.94 | 76.66 | -3005.519 eV | 1.31% | 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.