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) | 5.994 | 7.788 | 40.600 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.981 | 7.641 | 36.622 | 90.00 | 90.00 | 90.00 | -1220.067 eV | 1.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.662 | 7.393 | 40.270 | 90.00 | 90.00 | 90.00 | -131471.928 kJ/mol | 1.91% | Download CIF |
| UMA Best | P212121 (19) | 5.976 | 7.770 | 40.575 | 90.00 | 90.00 | 90.00 | -1214.052 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.649 | 7.503 | 40.627 | 90.00 | 90.00 | 90.00 | -1218.980 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.674 | 7.401 | 40.990 | 90.00 | 90.00 | 90.00 | -131471.829 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.838 | 7.568 | 41.254 | 90.00 | 90.00 | 90.00 | -1214.053 eV | 1.17% | 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.