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) | 5.290 | 9.528 | 18.443 | 82.64 | 83.76 | 83.05 | - | - | Download CIF |
| MACE | P-1 (2) | 5.281 | 9.481 | 18.404 | 82.30 | 83.63 | 83.24 | -623.429 eV | 0.20% | Download CIF |
| MACE-OFF | P-1 (2) | 5.185 | 9.359 | 18.257 | 83.83 | 84.81 | 83.51 | -71752.534 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 5.292 | 9.532 | 18.455 | 82.67 | 83.77 | 83.06 | -621.288 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.247 | 9.456 | 18.460 | 81.78 | 84.36 | 83.99 | -623.435 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.148 | 9.466 | 18.073 | 84.11 | 85.87 | 83.23 | -71752.531 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.240 | 9.730 | 18.276 | 82.83 | 85.77 | 82.33 | -621.236 eV | 0.93% | 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.