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) | 6.913 | 7.842 | 12.784 | 100.40 | 92.55 | 105.01 | - | - | Download CIF |
| MACE | P-1 (2) | 6.726 | 7.410 | 12.871 | 99.02 | 92.73 | 105.66 | -447.583 eV | 1.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.763 | 7.573 | 12.698 | 101.92 | 92.09 | 105.01 | -51847.405 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 6.920 | 7.844 | 12.799 | 100.40 | 92.54 | 105.01 | -445.699 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.605 | 7.444 | 13.077 | 90.32 | 91.06 | 112.24 | -447.457 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.645 | 7.696 | 13.028 | 84.78 | 89.55 | 65.35 | -51847.464 kJ/mol | 6.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.781 | 7.483 | 13.174 | 87.91 | 88.02 | 69.00 | -445.710 eV | 6.50% | 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.