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) | 3.713 | 13.580 | 33.632 | 90.00 | 93.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.733 | 13.325 | 34.130 | 90.00 | 92.39 | 90.00 | -1156.211 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 3.678 | 13.565 | 33.028 | 90.00 | 93.98 | 90.00 | -140542.497 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 3.776 | 13.521 | 33.670 | 90.00 | 94.00 | 90.00 | -1151.732 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.714 | 13.472 | 33.961 | 90.00 | 90.86 | 90.00 | -1156.176 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.707 | 13.713 | 32.127 | 90.00 | 92.05 | 90.00 | -140542.612 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.829 | 13.816 | 32.920 | 90.00 | 91.74 | 90.00 | -1151.612 eV | 1.37% | 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.