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) | 7.291 | 7.395 | 9.724 | 82.54 | 78.85 | 87.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.192 | 7.771 | 9.488 | 83.06 | 79.69 | 86.75 | -353.050 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.002 | 7.359 | 9.559 | 81.74 | 79.33 | 87.98 | -40533.081 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.293 | 7.396 | 9.728 | 82.52 | 78.91 | 87.47 | -351.894 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.906 | 8.134 | 9.532 | 82.05 | 80.85 | 89.85 | -353.059 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.840 | 7.497 | 9.599 | 80.43 | 78.16 | 89.39 | -40533.086 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.096 | 7.552 | 9.784 | 82.30 | 79.42 | 89.27 | -351.893 eV | 1.15% | 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.