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) | 9.155 | 11.309 | 14.284 | 80.75 | 89.84 | 78.60 | - | - | Download CIF |
| MACE | P-1 (2) | 8.741 | 11.306 | 14.113 | 97.88 | 90.27 | 100.53 | -992.524 eV | 4.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.899 | 11.206 | 14.028 | 80.72 | 89.73 | 79.00 | -110257.076 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 9.158 | 11.314 | 14.293 | 80.74 | 89.84 | 78.61 | -987.412 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.886 | 11.270 | 14.035 | 99.46 | 90.37 | 101.71 | -992.334 eV | 4.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.943 | 11.170 | 13.959 | 100.37 | 90.30 | 100.93 | -110257.008 kJ/mol | 4.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.434 | 11.169 | 14.172 | 100.60 | 90.25 | 102.02 | -987.311 eV | 4.89% | 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.