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) | 7.112 | 8.807 | 10.188 | 67.72 | 80.33 | 85.06 | - | - | Download CIF |
| MACE | P-1 (2) | 7.124 | 8.553 | 10.116 | 67.80 | 80.25 | 85.27 | -400.487 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.121 | 8.659 | 9.989 | 65.75 | 79.49 | 81.55 | -40730.976 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 7.127 | 8.721 | 10.157 | 67.98 | 80.30 | 85.10 | -398.885 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.236 | 8.569 | 10.102 | 65.03 | 76.69 | 83.75 | -400.522 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.112 | 8.663 | 10.060 | 65.47 | 76.83 | 81.11 | -40730.969 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.225 | 8.681 | 10.170 | 67.41 | 76.67 | 84.32 | -398.869 eV | 0.97% | 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.