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 | P-1 (2) | 8.111 | 9.758 | 9.930 | 87.44 | 68.60 | 70.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.983 | 9.763 | 9.980 | 87.25 | 70.43 | 68.30 | -483.280 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.049 | 9.550 | 9.917 | 85.20 | 67.28 | 67.99 | -51986.743 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 8.117 | 9.761 | 9.939 | 87.42 | 68.59 | 70.38 | -482.889 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.920 | 9.911 | 10.111 | 85.43 | 69.47 | 66.72 | -483.243 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.931 | 9.805 | 10.053 | 77.81 | 67.30 | 66.99 | -51986.695 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.994 | 9.943 | 10.274 | 85.49 | 67.12 | 68.22 | -482.805 eV | 1.65% | 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.