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) | 4.782 | 16.260 | 21.975 | 90.00 | 96.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.731 | 16.210 | 21.746 | 90.00 | 94.30 | 90.00 | -1155.363 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 5.666 | 14.575 | 19.448 | 90.00 | 90.73 | 90.00 | -142076.061 kJ/mol | 7.27% | Download CIF |
| UMA | P21/c (14) | 4.710 | 16.225 | 22.142 | 90.00 | 95.70 | 90.00 | -1153.113 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.785 | 16.133 | 21.644 | 90.00 | 93.71 | 90.00 | -1155.350 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.689 | 15.902 | 21.759 | 90.00 | 96.33 | 90.00 | -143288.512 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 4.800 | 16.014 | 22.010 | 90.00 | 95.23 | 90.00 | -1153.172 eV | 0.47% | 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.