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) | 5.963 | 11.109 | 15.180 | 90.80 | 96.50 | 98.83 | - | - | Download CIF |
| MACE | P-1 (2) | 5.959 | 10.927 | 14.968 | 93.07 | 96.76 | 98.97 | -666.354 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 5.813 | 11.023 | 14.898 | 90.67 | 97.21 | 98.23 | -78937.281 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 5.968 | 11.120 | 15.196 | 90.82 | 96.52 | 98.81 | -663.223 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.986 | 10.716 | 15.312 | 93.24 | 96.77 | 101.08 | -666.164 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.867 | 10.872 | 15.357 | 90.73 | 99.35 | 101.35 | -78937.154 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.014 | 10.954 | 15.627 | 90.92 | 97.89 | 101.22 | -663.118 eV | 1.23% | 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.