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) | 6.721 | 8.684 | 15.077 | 93.36 | 95.18 | 109.35 | - | - | Download CIF |
| MACE | P-1 (2) | 6.454 | 8.315 | 14.712 | 92.54 | 96.41 | 107.36 | -568.771 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 6.570 | 8.398 | 14.696 | 93.29 | 94.89 | 108.87 | -57477.806 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 6.675 | 8.587 | 14.951 | 93.09 | 95.33 | 108.92 | -565.922 eV | 0.52% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.536 | 8.157 | 14.826 | 92.56 | 99.15 | 106.55 | -568.745 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.620 | 8.318 | 14.842 | 93.31 | 97.55 | 108.70 | -57477.768 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.718 | 8.421 | 15.122 | 92.93 | 98.37 | 108.06 | -565.857 eV | 1.01% | 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.