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) | 8.630 | 9.443 | 15.811 | 95.15 | 99.16 | 111.36 | - | - | Download CIF |
| MACE | P-1 (2) | 9.098 | 9.893 | 15.200 | 92.05 | 102.30 | 116.65 | -852.666 eV | 3.41% | Download CIF |
| MACE-OFF | P-1 (2) | 8.443 | 9.184 | 15.570 | 95.22 | 99.64 | 111.19 | -82721.228 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 8.640 | 9.452 | 15.826 | 95.15 | 99.17 | 111.34 | -848.555 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.379 | 9.421 | 15.185 | 72.54 | 86.34 | 63.32 | -852.682 eV | 9.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.182 | 9.249 | 14.908 | 73.79 | 88.48 | 65.17 | -82721.144 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.447 | 9.488 | 15.261 | 73.58 | 87.99 | 64.91 | -848.428 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.