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) | 6.819 | 9.788 | 14.742 | 92.51 | 98.90 | 99.70 | - | - | Download CIF |
| MACE | P-1 (2) | 6.788 | 9.825 | 14.428 | 91.85 | 100.58 | 99.03 | -644.078 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 6.773 | 9.650 | 14.307 | 92.09 | 99.10 | 99.68 | -69673.990 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 6.823 | 9.794 | 14.750 | 92.51 | 98.90 | 99.70 | -640.685 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.840 | 10.074 | 13.870 | 88.71 | 79.27 | 81.41 | -644.063 eV | 5.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.716 | 9.793 | 13.788 | 89.04 | 81.33 | 80.38 | -69673.988 kJ/mol | 5.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.839 | 10.541 | 13.647 | 87.54 | 82.11 | 81.02 | -640.588 eV | 6.32% | 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.