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 | P21/c (14) | 8.132 | 13.516 | 14.506 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.776 | 12.797 | 14.280 | 90.00 | 94.02 | 90.00 | -1154.164 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.838 | 13.183 | 13.858 | 90.00 | 91.39 | 90.00 | -111953.747 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 8.074 | 13.419 | 14.395 | 90.00 | 93.60 | 90.00 | -1153.055 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.825 | 12.915 | 14.078 | 90.00 | 91.01 | 90.00 | -1153.312 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.875 | 13.185 | 13.955 | 90.00 | 92.80 | 90.00 | -111953.720 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.039 | 13.495 | 14.292 | 90.00 | 92.48 | 90.00 | -1153.033 eV | 0.55% | 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.