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) | 11.048 | 8.624 | 15.869 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.127 | 8.202 | 16.193 | 90.00 | 99.62 | 90.00 | -1020.657 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 10.950 | 8.214 | 15.880 | 90.00 | 95.62 | 90.00 | -126099.636 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 11.049 | 8.573 | 15.942 | 90.00 | 95.05 | 90.00 | -1017.718 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.148 | 8.180 | 16.202 | 90.00 | 100.04 | 90.00 | -1020.656 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.887 | 8.232 | 15.581 | 90.00 | 98.01 | 90.00 | -126099.568 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.913 | 8.618 | 15.533 | 90.00 | 96.54 | 90.00 | -1017.617 eV | 0.71% | 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.