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 | P21/c (14) | 9.508 | 11.926 | 7.013 | 90.00 | 92.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.030 | 12.489 | 6.980 | 90.00 | 96.56 | 90.00 | -505.697 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 9.258 | 11.598 | 6.824 | 90.00 | 92.02 | 90.00 | -51616.884 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 9.516 | 11.934 | 7.016 | 90.00 | 92.54 | 90.00 | -502.686 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.315 | 14.559 | 7.148 | 90.00 | 108.04 | 90.00 | -505.427 eV | 7.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.758 | 12.864 | 6.871 | 90.00 | 107.89 | 90.00 | -51616.015 kJ/mol | 4.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.062 | 13.160 | 7.103 | 90.00 | 108.49 | 90.00 | -501.773 eV | 4.20% | 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.