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) | 5.599 | 12.929 | 19.980 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.346 | 12.639 | 19.019 | 90.00 | 90.00 | 90.00 | -963.605 eV | 1.93% | Download CIF |
| MACE-OFF | P212121 (19) | 5.291 | 12.947 | 19.403 | 90.00 | 90.00 | 90.00 | -108153.475 kJ/mol | 1.42% | Download CIF |
| UMA Best | P212121 (19) | 5.597 | 12.924 | 19.976 | 90.00 | 90.00 | 90.00 | -957.998 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.361 | 12.569 | 19.145 | 90.00 | 90.00 | 90.00 | -963.582 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.310 | 12.878 | 19.485 | 90.00 | 90.00 | 90.00 | -108153.386 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.543 | 12.784 | 19.929 | 90.00 | 90.00 | 90.00 | -957.483 eV | 0.40% | 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.