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) | 5.377 | 12.005 | 28.822 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.345 | 12.416 | 28.076 | 90.00 | 90.00 | 90.00 | -1299.475 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.303 | 12.111 | 28.109 | 90.00 | 90.00 | 90.00 | -135730.654 kJ/mol | 0.79% | Download CIF |
| UMA | P212121 (19) | 5.455 | 12.238 | 28.591 | 90.00 | 90.00 | 90.00 | -1292.905 eV | 0.70% | Download CIF |
| GAFF+MACE Best | P212121 (19) | 5.417 | 12.145 | 28.645 | 90.00 | 90.00 | 90.00 | -1299.704 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.253 | 12.322 | 28.560 | 90.00 | 90.00 | 90.00 | -135730.558 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.401 | 12.515 | 28.621 | 90.00 | 90.00 | 90.00 | -1292.644 eV | 0.90% | 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.