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) | 5.268 | 13.239 | 19.680 | 73.23 | 87.66 | 86.02 | - | - | Download CIF |
| MACE | P-1 (2) | 5.240 | 12.693 | 19.929 | 75.08 | 85.29 | 85.44 | -910.853 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 5.214 | 13.221 | 19.342 | 73.25 | 88.59 | 86.29 | -110990.091 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 5.286 | 13.278 | 19.976 | 73.02 | 87.11 | 85.55 | -910.136 eV | 0.47% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.213 | 12.674 | 19.904 | 76.71 | 86.12 | 87.05 | -910.859 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.213 | 13.326 | 19.007 | 105.56 | 90.04 | 92.23 | -110990.088 kJ/mol | 4.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.296 | 13.429 | 19.667 | 73.94 | 89.23 | 87.06 | -910.004 eV | 0.65% | 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.