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 | Cc (9) | 12.124 | 23.424 | 8.047 | 90.00 | 125.56 | 90.00 | - | - | Download CIF |
| MACE Best | Cc (9) | 12.236 | 23.691 | 8.091 | 90.00 | 125.31 | 90.00 | -1064.108 eV | 0.46% | Download CIF |
| MACE-OFF | Cc (9) | 11.205 | 23.840 | 7.915 | 90.00 | 122.86 | 90.00 | -185867.734 kJ/mol | 2.08% | Download CIF |
| UMA | Cc (9) | 12.527 | 22.994 | 8.051 | 90.00 | 124.47 | 90.00 | -1106.882 eV | 0.97% | Download CIF |
| GAFF+MACE | Cc (9) | 11.594 | 23.191 | 8.588 | 90.00 | 119.19 | 90.00 | -1118.325 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.818 | 22.906 | 7.945 | 90.00 | 121.72 | 90.00 | -186080.599 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Cc (9) | 12.364 | 23.397 | 8.244 | 90.00 | 124.47 | 90.00 | -1107.814 eV | 0.86% | 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.