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) | 5.766 | 12.151 | 21.751 | 79.09 | 88.65 | 84.28 | - | - | Download CIF |
| MACE | P-1 (2) | 5.860 | 12.074 | 21.157 | 101.00 | 90.42 | 93.78 | -1007.367 eV | 3.90% | Download CIF |
| MACE-OFF | P-1 (2) | 5.686 | 12.092 | 21.049 | 77.62 | 89.59 | 83.97 | -105235.952 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 5.768 | 12.164 | 21.761 | 79.05 | 88.65 | 84.28 | -1005.138 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.899 | 12.211 | 20.770 | 100.63 | 90.69 | 91.11 | -1007.279 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.797 | 11.949 | 20.598 | 102.94 | 91.75 | 90.81 | -105235.832 kJ/mol | 4.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.897 | 12.116 | 21.292 | 78.48 | 89.97 | 89.19 | -1005.012 eV | 1.41% | 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.