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) | 12.633 | 14.558 | 7.359 | 90.00 | 106.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.993 | 13.920 | 6.713 | 90.00 | 96.43 | 90.00 | -833.584 eV | 3.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.654 | 13.784 | 7.234 | 90.00 | 106.59 | 90.00 | -115690.850 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 12.664 | 14.432 | 7.314 | 90.00 | 106.77 | 90.00 | -832.681 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.809 | 13.794 | 7.277 | 90.00 | 100.70 | 90.00 | -833.332 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.057 | 14.674 | 7.235 | 90.00 | 106.80 | 90.00 | -115690.487 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.198 | 15.109 | 7.316 | 90.00 | 106.36 | 90.00 | -832.379 eV | 1.33% | 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.