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 | Pbca (61) | 8.874 | 10.452 | 17.540 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.559 | 10.237 | 16.618 | 90.00 | 90.00 | 90.00 | -1098.644 eV | 1.81% | Download CIF |
| MACE-OFF | Pbca (61) | 8.551 | 10.202 | 16.826 | 90.00 | 90.00 | 90.00 | -104458.917 kJ/mol | 1.68% | Download CIF |
| UMA Best | Pbca (61) | 8.742 | 10.394 | 17.289 | 90.00 | 90.00 | 90.00 | -1090.917 eV | 0.58% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.623 | 10.137 | 16.750 | 90.00 | 90.00 | 90.00 | -1098.592 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.787 | 9.829 | 17.628 | 90.00 | 90.00 | 90.00 | -104458.504 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.885 | 9.889 | 17.984 | 90.00 | 90.00 | 90.00 | -1090.594 eV | 1.34% | 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.