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) | 7.752 | 9.015 | 13.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.628 | 8.617 | 13.236 | 90.00 | 90.00 | 90.00 | -664.518 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.698 | 8.601 | 13.208 | 90.00 | 90.00 | 90.00 | -93218.999 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 7.701 | 8.994 | 13.358 | 90.00 | 90.00 | 90.00 | -662.862 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.673 | 8.748 | 12.845 | 90.00 | 90.00 | 90.00 | -664.472 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.726 | 8.636 | 13.046 | 90.00 | 90.00 | 90.00 | -93218.981 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.576 | 9.218 | 13.123 | 90.00 | 90.00 | 90.00 | -662.619 eV | 1.20% | 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.