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) | 7.562 | 8.352 | 12.790 | 91.73 | 100.83 | 116.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.332 | 8.174 | 12.211 | 91.19 | 100.78 | 116.50 | -462.275 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.305 | 8.142 | 12.541 | 79.44 | 79.89 | 64.36 | -62071.730 kJ/mol | 9.20% | Download CIF |
| UMA Best | P-1 (2) | 7.567 | 8.359 | 12.797 | 91.71 | 100.85 | 116.35 | -458.906 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.211 | 8.099 | 12.254 | 79.18 | 77.99 | 65.12 | -462.266 eV | 10.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.754 | 8.018 | 12.760 | 90.27 | 104.88 | 107.59 | -62071.700 kJ/mol | 3.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.965 | 8.161 | 13.028 | 80.06 | 74.63 | 72.55 | -458.849 eV | 9.57% | 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.