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) | 6.895 | 10.124 | 11.105 | 110.47 | 95.58 | 101.21 | - | - | Download CIF |
| MACE | P-1 (2) | 6.057 | 10.351 | 10.904 | 73.72 | 75.22 | 89.55 | -468.310 eV | 9.07% | Download CIF |
| MACE-OFF | P-1 (2) | 6.863 | 10.116 | 11.092 | 110.86 | 95.74 | 100.97 | -50845.028 kJ/mol | 0.18% | Download CIF |
| UMA Best | P-1 (2) | 6.903 | 10.140 | 11.120 | 110.44 | 95.61 | 101.21 | -466.907 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.055 | 10.776 | 10.992 | 112.31 | 102.05 | 95.97 | -468.053 eV | 4.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.179 | 10.824 | 11.370 | 113.94 | 104.54 | 94.43 | -50845.138 kJ/mol | 5.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.914 | 10.283 | 11.303 | 111.73 | 97.10 | 102.12 | -466.832 eV | 0.95% | 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.