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) | 12.629 | 12.941 | 19.247 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.592 | 12.826 | 19.456 | 90.00 | 90.00 | 90.00 | -2071.876 eV | 0.38% | Download CIF |
| MACE-OFF | P212121 (19) | 12.607 | 12.809 | 19.161 | 90.00 | 90.00 | 90.00 | -265563.506 kJ/mol | 0.27% | Download CIF |
| UMA Best | P212121 (19) | 12.643 | 12.960 | 19.277 | 90.00 | 90.00 | 90.00 | -2065.069 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.593 | 12.629 | 19.564 | 90.00 | 90.00 | 90.00 | -2072.077 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.624 | 12.714 | 19.286 | 90.00 | 90.00 | 90.00 | -265563.485 kJ/mol | 0.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.780 | 12.875 | 19.559 | 90.00 | 90.00 | 90.00 | -2064.891 eV | 0.55% | 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.