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 | Cc (9) | 13.308 | 6.318 | 12.257 | 90.00 | 109.22 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.040 | 6.152 | 12.202 | 90.00 | 108.39 | 90.00 | -625.634 eV | 0.93% | Download CIF |
| MACE-OFF Best | Cc (9) | 13.492 | 6.299 | 12.409 | 90.00 | 110.04 | 90.00 | -113823.834 kJ/mol | 0.56% | Download CIF |
| UMA | Cc (9) | 13.529 | 6.392 | 12.486 | 90.00 | 109.29 | 90.00 | -620.477 eV | 0.79% | Download CIF |
| GAFF+MACE | Cc (9) | 13.063 | 6.158 | 12.178 | 90.00 | 108.67 | 90.00 | -625.595 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.762 | 6.349 | 11.974 | 90.00 | 106.28 | 90.00 | -113823.510 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Cc (9) | 13.623 | 6.458 | 12.457 | 90.00 | 108.86 | 90.00 | -619.878 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.