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 | P212121 (19) | 10.617 | 11.195 | 13.857 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.495 | 11.026 | 13.054 | 90.00 | 90.00 | 90.00 | -1132.013 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 10.368 | 10.873 | 13.556 | 90.00 | 90.00 | 90.00 | -145025.518 kJ/mol | 1.23% | Download CIF |
| UMA Best | P212121 (19) | 10.621 | 11.196 | 13.861 | 90.00 | 90.00 | 90.00 | -1123.813 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.512 | 10.984 | 13.072 | 90.00 | 90.00 | 90.00 | -1132.017 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.485 | 10.843 | 13.601 | 90.00 | 90.00 | 90.00 | -145025.459 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.685 | 11.071 | 13.918 | 90.00 | 90.00 | 90.00 | -1123.736 eV | 0.37% | 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.