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) | 5.508 | 12.682 | 13.611 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.601 | 12.543 | 13.646 | 90.00 | 90.00 | 90.00 | -620.236 eV | 0.51% | Download CIF |
| MACE-OFF | P212121 (19) | 5.368 | 12.386 | 13.258 | 90.00 | 90.00 | 90.00 | -84451.073 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 5.510 | 12.685 | 13.622 | 90.00 | 90.00 | 90.00 | -620.384 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.673 | 12.307 | 13.452 | 90.00 | 90.00 | 90.00 | -620.101 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.465 | 11.992 | 13.432 | 90.00 | 90.00 | 90.00 | -84450.996 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.585 | 12.383 | 13.525 | 90.00 | 90.00 | 90.00 | -620.357 eV | 0.73% | 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.