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) | 8.906 | 10.567 | 10.870 | 80.30 | 83.22 | 76.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.870 | 10.362 | 10.732 | 81.39 | 83.42 | 76.16 | -650.915 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 8.680 | 10.393 | 10.593 | 80.23 | 82.87 | 77.43 | -66705.350 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 8.872 | 10.546 | 10.843 | 80.23 | 83.21 | 76.75 | -648.818 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.910 | 10.251 | 10.517 | 86.18 | 85.82 | 78.00 | -650.921 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.660 | 10.378 | 10.522 | 80.34 | 82.43 | 78.33 | -66705.346 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.802 | 10.581 | 10.801 | 79.91 | 83.17 | 76.45 | -648.768 eV | 0.38% | 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.