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) | 8.841 | 9.120 | 9.267 | 85.97 | 66.74 | 65.20 | - | - | Download CIF |
| MACE | P-1 (2) | 8.623 | 9.316 | 9.574 | 83.02 | 64.99 | 64.93 | -421.111 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.363 | 8.671 | 9.734 | 66.59 | 71.10 | 65.18 | -52538.725 kJ/mol | 4.76% | Download CIF |
| UMA Best | P-1 (2) | 8.789 | 9.114 | 9.245 | 86.18 | 66.97 | 64.96 | -420.882 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.738 | 9.300 | 9.666 | 81.78 | 64.85 | 63.48 | -421.207 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.839 | 8.913 | 9.292 | 63.15 | 86.34 | 66.69 | -52864.373 kJ/mol | 4.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.688 | 9.136 | 9.178 | 86.01 | 64.89 | 68.60 | -420.826 eV | 0.97% | 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.