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 | Pbca (61) | 6.570 | 10.521 | 9.495 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.854 | 9.609 | 7.456 | 90.00 | 90.00 | 90.00 | -439.002 eV | 5.75% | Download CIF |
| MACE-OFF | Pbca (61) | 6.497 | 10.220 | 9.096 | 90.00 | 90.00 | 90.00 | -57354.114 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pbca (61) | 6.529 | 10.368 | 9.432 | 90.00 | 90.00 | 90.00 | -437.379 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.263 | 8.892 | 9.786 | 90.00 | 90.00 | 90.00 | -438.331 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.330 | 9.631 | 10.588 | 90.00 | 90.00 | 90.00 | -57353.704 kJ/mol | 3.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.581 | 9.889 | 10.150 | 90.00 | 90.00 | 90.00 | -437.100 eV | 2.18% | 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.