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) | 10.459 | 10.572 | 14.342 | 103.66 | 97.80 | 108.48 | - | - | Download CIF |
| MACE | P-1 (2) | 10.004 | 10.114 | 14.739 | 101.39 | 105.79 | 102.69 | -942.639 eV | 3.40% | Download CIF |
| MACE-OFF | P-1 (2) | 10.197 | 10.251 | 13.987 | 102.27 | 98.19 | 107.94 | -96834.474 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 10.426 | 10.533 | 14.298 | 103.63 | 97.85 | 108.37 | -940.271 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.168 | 10.487 | 14.268 | 105.04 | 97.08 | 107.43 | -942.246 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.137 | 10.214 | 14.169 | 102.88 | 97.67 | 107.85 | -96834.398 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.317 | 10.493 | 14.466 | 104.06 | 97.56 | 108.36 | -940.179 eV | 0.56% | 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.