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 | P21/c (14) | 12.731 | 15.670 | 9.448 | 90.00 | 110.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.487 | 14.521 | 10.425 | 90.00 | 112.54 | 90.00 | -1159.621 eV | 4.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.293 | 15.270 | 9.294 | 90.00 | 109.54 | 90.00 | -128220.684 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 12.735 | 15.675 | 9.451 | 90.00 | 110.81 | 90.00 | -1155.234 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.363 | 14.755 | 10.227 | 90.00 | 112.03 | 90.00 | -1159.599 eV | 4.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.316 | 15.191 | 9.374 | 90.00 | 110.04 | 90.00 | -128220.597 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.481 | 15.362 | 9.601 | 90.00 | 110.78 | 90.00 | -1155.108 eV | 0.93% | 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.