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 | P212121 (19) | 5.451 | 13.713 | 15.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.456 | 12.338 | 17.207 | 90.00 | 90.00 | 90.00 | -783.917 eV | 3.01% | Download CIF |
| MACE-OFF | P212121 (19) | 5.243 | 13.295 | 15.817 | 90.00 | 90.00 | 90.00 | -101211.233 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.458 | 13.749 | 16.021 | 90.00 | 90.00 | 90.00 | -780.851 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.567 | 11.891 | 17.491 | 90.00 | 90.00 | 90.00 | -783.586 eV | 4.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.347 | 12.811 | 16.185 | 90.00 | 90.00 | 90.00 | -101211.204 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.597 | 13.144 | 16.211 | 90.00 | 90.00 | 90.00 | -780.779 eV | 1.42% | 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.