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) | 7.663 | 8.725 | 9.037 | 67.00 | 85.00 | 85.70 | - | - | Download CIF |
| MACE | P-1 (2) | 7.112 | 8.955 | 9.534 | 66.72 | 75.09 | 71.60 | -354.911 eV | 4.80% | Download CIF |
| MACE-OFF | P-1 (2) | 7.188 | 8.547 | 9.061 | 66.33 | 83.93 | 86.55 | -54289.273 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 7.665 | 8.734 | 9.047 | 66.98 | 84.99 | 85.71 | -352.896 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.403 | 7.621 | 11.677 | 98.98 | 103.72 | 106.78 | -354.863 eV | 14.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.021 | 8.289 | 9.194 | 75.96 | 75.33 | 64.88 | -54289.012 kJ/mol | 5.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.132 | 8.512 | 9.383 | 76.29 | 78.05 | 65.94 | -352.672 eV | 5.40% | 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.