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) | 8.688 | 9.364 | 11.047 | 78.00 | 87.87 | 80.45 | - | - | Download CIF |
| MACE | P-1 (2) | 8.678 | 9.224 | 10.820 | 77.57 | 87.49 | 80.05 | -563.663 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 8.261 | 9.363 | 10.934 | 77.48 | 87.87 | 82.03 | -67337.471 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 8.691 | 9.372 | 11.054 | 77.99 | 87.85 | 80.47 | -562.638 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.900 | 9.090 | 10.737 | 75.20 | 85.09 | 80.13 | -563.681 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.193 | 9.703 | 10.990 | 72.82 | 85.30 | 80.05 | -67337.454 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.502 | 9.771 | 11.005 | 72.72 | 85.46 | 78.47 | -562.582 eV | 2.04% | 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.