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) | 7.774 | 10.210 | 24.572 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.417 | 9.587 | 24.401 | 90.00 | 90.00 | 90.00 | -1363.874 eV | 1.90% | Download CIF |
| MACE-OFF | P212121 (19) | 7.624 | 9.962 | 23.760 | 90.00 | 90.00 | 90.00 | -129238.229 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.776 | 10.147 | 24.403 | 90.00 | 90.00 | 90.00 | -1358.567 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.452 | 9.428 | 24.774 | 90.00 | 90.00 | 90.00 | -1363.871 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.619 | 9.819 | 24.010 | 90.00 | 90.00 | 90.00 | -129238.291 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.679 | 9.758 | 25.374 | 90.00 | 90.00 | 90.00 | -1358.486 eV | 1.49% | 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.