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) | 8.226 | 10.613 | 14.889 | 91.89 | 102.42 | 94.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.968 | 10.111 | 14.657 | 92.27 | 101.35 | 93.29 | -839.412 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 8.004 | 10.079 | 14.727 | 91.23 | 104.04 | 93.30 | -86459.279 kJ/mol | 1.80% | Download CIF |
| UMA Best | P-1 (2) | 8.164 | 10.230 | 14.874 | 91.65 | 102.63 | 93.40 | -834.830 eV | 0.90% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.977 | 10.167 | 14.602 | 90.56 | 102.68 | 93.76 | -839.396 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.989 | 10.110 | 14.715 | 90.81 | 104.67 | 93.28 | -86459.278 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.128 | 10.375 | 14.822 | 90.81 | 104.05 | 93.53 | -834.784 eV | 1.00% | 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.