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 | Pccn (56) | 11.482 | 29.070 | 7.403 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 11.138 | 29.296 | 7.410 | 90.00 | 90.00 | 90.00 | -1696.129 eV | 0.65% | Download CIF |
| MACE-OFF | Pccn (56) | 11.108 | 28.804 | 7.301 | 90.00 | 90.00 | 90.00 | -189083.429 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pccn (56) | 11.428 | 29.072 | 7.561 | 90.00 | 90.00 | 90.00 | -1688.800 eV | 0.44% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.882 | 28.119 | 7.794 | 90.00 | 90.00 | 90.00 | -1695.384 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.876 | 27.868 | 7.973 | 90.00 | 90.00 | 90.00 | -189082.871 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | Pccn (56) | 11.042 | 27.941 | 8.112 | 90.00 | 90.00 | 90.00 | -1688.096 eV | 2.88% | 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.