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) | 8.078 | 12.288 | 12.473 | 67.06 | 87.98 | 78.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.035 | 11.962 | 12.250 | 67.88 | 88.16 | 78.35 | -725.305 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.781 | 12.144 | 12.191 | 66.10 | 77.56 | 88.37 | -83144.044 kJ/mol | 3.15% | Download CIF |
| UMA Best | P-1 (2) | 8.049 | 12.279 | 12.417 | 67.11 | 88.02 | 78.51 | -722.741 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.988 | 11.740 | 12.037 | 71.29 | 81.97 | 89.05 | -725.278 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.826 | 11.710 | 12.201 | 69.26 | 79.86 | 88.43 | -83143.959 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.052 | 11.873 | 12.210 | 70.84 | 81.18 | 89.07 | -722.649 eV | 2.92% | 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.