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 | P1 (1) | 6.030 | 10.214 | 12.273 | 92.33 | 100.76 | 92.92 | - | - | Download CIF |
| MACE | P1 (1) | 6.030 | 10.019 | 12.273 | 92.63 | 100.01 | 93.58 | -494.714 eV | 0.48% | Download CIF |
| MACE-OFF | P1 (1) | 6.036 | 10.047 | 12.106 | 91.77 | 100.57 | 93.22 | -56078.069 kJ/mol | 0.61% | Download CIF |
| UMA Best | P1 (1) | 6.047 | 10.245 | 12.308 | 92.25 | 100.66 | 92.89 | -492.696 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 5.820 | 10.210 | 12.459 | 94.30 | 97.59 | 91.00 | -494.694 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.733 | 10.740 | 11.975 | 89.81 | 76.33 | 89.54 | -56077.936 kJ/mol | 4.89% | Download CIF |
| GAFF+UMA | P1 (1) | 5.761 | 11.163 | 12.015 | 92.21 | 102.19 | 90.76 | -492.553 eV | 2.99% | 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.