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) | 7.112 | 13.545 | 22.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 6.996 | 13.078 | 21.739 | 90.00 | 90.00 | 90.00 | -1436.043 eV | 1.51% | Download CIF |
| MACE-OFF | Pccn (56) | 7.124 | 12.809 | 21.780 | 90.00 | 90.00 | 90.00 | -174372.910 kJ/mol | 1.57% | Download CIF |
| UMA Best | Pccn (56) | 7.117 | 13.373 | 22.571 | 90.00 | 90.00 | 90.00 | -1428.006 eV | 0.27% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.123 | 12.802 | 21.537 | 90.00 | 90.00 | 90.00 | -1436.205 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 7.156 | 12.763 | 21.986 | 90.00 | 90.00 | 90.00 | -174372.884 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.256 | 13.138 | 22.213 | 90.00 | 90.00 | 90.00 | -1428.010 eV | 1.15% | 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.