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) | 9.591 | 10.086 | 14.145 | 72.57 | 77.14 | 72.76 | - | - | Download CIF |
| MACE | P-1 (2) | 9.690 | 9.893 | 13.950 | 74.46 | 77.44 | 73.28 | -867.920 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.392 | 9.691 | 14.084 | 72.90 | 75.91 | 72.79 | -91487.156 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 9.572 | 10.092 | 14.155 | 72.48 | 77.08 | 72.59 | -865.025 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.643 | 9.811 | 13.927 | 76.61 | 75.74 | 74.04 | -867.917 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.443 | 9.568 | 14.032 | 75.80 | 74.78 | 73.95 | -91487.078 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.653 | 9.939 | 14.129 | 76.45 | 75.58 | 72.63 | -864.887 eV | 0.88% | 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.