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) | 8.545 | 9.193 | 10.220 | 98.22 | 92.97 | 94.57 | - | - | Download CIF |
| MACE | P-1 (2) | 8.262 | 9.106 | 9.963 | 98.25 | 90.35 | 94.11 | -549.289 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.353 | 9.035 | 10.046 | 97.51 | 92.77 | 95.05 | -52231.443 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.548 | 9.196 | 10.223 | 98.21 | 92.94 | 94.57 | -546.670 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.245 | 9.173 | 9.868 | 82.11 | 87.61 | 85.96 | -549.311 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.269 | 8.903 | 10.070 | 94.19 | 90.52 | 94.72 | -52231.426 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.519 | 9.043 | 10.344 | 86.24 | 88.98 | 85.87 | -546.583 eV | 2.81% | 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.