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) | 8.135 | 9.517 | 10.221 | 106.52 | 102.42 | 114.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.991 | 9.473 | 9.742 | 106.88 | 104.11 | 113.34 | -419.962 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 7.830 | 9.061 | 10.027 | 105.19 | 104.06 | 113.57 | -44606.104 kJ/mol | 2.12% | Download CIF |
| UMA Best | P-1 (2) | 8.104 | 9.488 | 10.206 | 106.46 | 102.47 | 114.65 | -418.981 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.149 | 9.386 | 9.407 | 104.74 | 113.25 | 104.16 | -419.955 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.894 | 8.970 | 9.649 | 103.73 | 102.73 | 112.62 | -44606.114 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.072 | 9.229 | 9.774 | 103.77 | 102.53 | 112.49 | -418.974 eV | 1.83% | 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.