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) | 8.332 | 8.492 | 11.440 | 71.08 | 69.05 | 66.95 | - | - | Download CIF |
| MACE | P-1 (2) | 8.066 | 8.866 | 11.258 | 72.48 | 71.67 | 68.07 | -459.945 eV | 2.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.638 | 8.045 | 10.422 | 97.72 | 110.79 | 109.11 | -48230.529 kJ/mol | 13.98% | Download CIF |
| UMA Best | P-1 (2) | 8.283 | 8.522 | 11.362 | 71.40 | 69.71 | 67.42 | -458.149 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.193 | 8.891 | 11.090 | 72.67 | 70.52 | 69.14 | -459.905 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.191 | 8.252 | 10.692 | 71.23 | 75.49 | 70.15 | -48760.911 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.298 | 8.519 | 11.061 | 73.85 | 71.04 | 69.79 | -458.181 eV | 1.37% | 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.