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) | 11.522 | 14.232 | 14.703 | 72.20 | 73.47 | 73.65 | - | - | Download CIF |
| MACE | P-1 (2) | 11.108 | 13.853 | 14.493 | 70.82 | 73.63 | 74.94 | -1395.087 eV | 1.54% | Download CIF |
| MACE-OFF | P-1 (2) | 11.209 | 13.968 | 14.361 | 72.49 | 73.83 | 74.23 | -157964.160 kJ/mol | 1.26% | Download CIF |
| UMA Best | P-1 (2) | 11.502 | 14.213 | 14.676 | 72.18 | 73.53 | 73.64 | -1389.267 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.162 | 13.586 | 14.594 | 70.75 | 74.39 | 75.62 | -1395.088 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.288 | 13.799 | 14.305 | 72.96 | 74.68 | 74.63 | -157964.165 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.688 | 13.681 | 14.519 | 74.23 | 76.37 | 74.19 | -1389.230 eV | 1.60% | 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.