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) | 7.040 | 23.739 | 13.510 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.419 | 22.964 | 13.148 | 90.00 | 90.00 | 90.00 | -1522.366 eV | 1.89% | Download CIF |
| MACE-OFF | Pccn (56) | 6.750 | 23.661 | 13.130 | 90.00 | 90.00 | 90.00 | -182229.772 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pccn (56) | 7.065 | 23.692 | 13.404 | 90.00 | 90.00 | 90.00 | -1516.091 eV | 0.22% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.431 | 22.886 | 13.151 | 90.00 | 90.00 | 90.00 | -1522.393 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.804 | 23.378 | 13.092 | 90.00 | 90.00 | 90.00 | -182229.704 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.105 | 23.598 | 13.356 | 90.00 | 90.00 | 90.00 | -1515.934 eV | 0.45% | 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.