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) | 7.725 | 8.203 | 29.583 | 90.00 | 96.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.666 | 8.096 | 29.299 | 90.00 | 96.32 | 90.00 | -1209.439 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.665 | 8.078 | 28.348 | 90.00 | 97.50 | 90.00 | -127271.765 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.728 | 8.205 | 29.592 | 90.00 | 96.65 | 90.00 | -1204.050 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.690 | 8.081 | 28.985 | 90.00 | 94.64 | 90.00 | -1209.457 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.661 | 8.182 | 27.909 | 90.00 | 96.74 | 90.00 | -127271.750 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.827 | 8.459 | 28.102 | 90.00 | 95.84 | 90.00 | -1203.898 eV | 1.65% | 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.