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) | 12.162 | 5.657 | 12.063 | 90.00 | 101.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.592 | 5.475 | 11.791 | 90.00 | 101.52 | 90.00 | -545.599 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 12.074 | 5.663 | 11.867 | 90.00 | 102.34 | 90.00 | -74242.760 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 12.211 | 5.686 | 12.120 | 90.00 | 101.59 | 90.00 | -546.007 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.747 | 5.401 | 11.763 | 90.00 | 100.88 | 90.00 | -545.610 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.027 | 5.633 | 11.870 | 90.00 | 101.76 | 90.00 | -74242.750 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.006 | 5.730 | 12.168 | 90.00 | 101.31 | 90.00 | -545.964 eV | 0.60% | 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.