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) | 12.298 | 25.896 | 5.085 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 13.537 | 30.103 | 5.187 | 90.00 | 90.00 | 90.00 | -810.595 eV | 4.72% | Download CIF |
| MACE-OFF | Pccn (56) | 11.022 | 25.525 | 4.556 | 90.00 | 90.00 | 90.00 | -129587.601 kJ/mol | 3.70% | Download CIF |
| UMA Best | Pccn (56) | 12.422 | 25.895 | 5.153 | 90.00 | 90.00 | 90.00 | -1057.168 eV | 0.39% | Download CIF |
| GAFF+MACE | Pccn (56) | 12.222 | 26.128 | 5.129 | 90.00 | 90.00 | 90.00 | -1068.385 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 12.130 | 26.040 | 4.966 | 90.00 | 90.00 | 90.00 | -130437.242 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Pccn (56) | 12.392 | 26.240 | 5.143 | 90.00 | 90.00 | 90.00 | -1057.042 eV | 0.54% | 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.