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) | 8.186 | 10.151 | 22.150 | 89.88 | 83.44 | 78.90 | - | - | Download CIF |
| MACE | P-1 (2) | 8.243 | 10.119 | 21.854 | 90.39 | 98.08 | 101.74 | -1225.236 eV | 3.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.984 | 9.861 | 21.603 | 90.44 | 94.06 | 101.60 | -128141.806 kJ/mol | 4.44% | Download CIF |
| UMA Best | P-1 (2) | 8.187 | 10.155 | 22.159 | 89.89 | 83.47 | 78.90 | -1222.494 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.643 | 9.893 | 21.695 | 88.85 | 80.52 | 77.77 | -1224.633 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.373 | 9.601 | 21.957 | 89.29 | 81.95 | 76.74 | -128141.312 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.736 | 9.588 | 22.640 | 88.57 | 79.52 | 78.16 | -1221.850 eV | 2.97% | 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.