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) | 8.853 | 8.854 | 9.881 | 69.32 | 71.29 | 80.31 | - | - | Download CIF |
| MACE | P-1 (2) | 8.635 | 8.780 | 9.537 | 72.45 | 70.33 | 79.51 | -459.536 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 8.598 | 8.717 | 9.824 | 72.49 | 70.34 | 82.19 | -58921.081 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 8.859 | 8.860 | 9.890 | 69.34 | 71.29 | 80.31 | -457.865 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.508 | 8.714 | 9.447 | 73.79 | 72.11 | 80.70 | -459.540 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.456 | 8.675 | 9.918 | 72.99 | 70.70 | 82.54 | -58921.076 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.737 | 9.062 | 10.255 | 69.20 | 66.76 | 78.08 | -457.834 eV | 1.88% | 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.