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 | Cm (8) | 7.693 | 6.666 | 7.365 | 90.00 | 101.90 | 90.00 | - | - | Download CIF |
| MACE | Cm (8) | 7.447 | 6.404 | 7.083 | 90.00 | 99.00 | 90.00 | -248.541 eV | 2.10% | Download CIF |
| MACE-OFF | Cm (8) | 7.663 | 6.595 | 7.284 | 90.00 | 101.13 | 90.00 | -29880.447 kJ/mol | 0.50% | Download CIF |
| UMA Best | Cm (8) | 7.699 | 6.672 | 7.374 | 90.00 | 101.90 | 90.00 | -247.556 eV | 0.05% | Download CIF |
| GAFF+MACE | Cm (8) | 7.443 | 6.379 | 7.026 | 90.00 | 98.55 | 90.00 | -124.272 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | Cm (8) | 7.655 | 6.626 | 7.134 | 90.00 | 100.57 | 90.00 | -14940.224 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Cm (8) | 7.762 | 6.798 | 7.139 | 90.00 | 101.01 | 90.00 | -123.773 eV | 1.07% | 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.