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) | 6.627 | 10.231 | 13.419 | 90.00 | 102.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.547 | 10.135 | 13.007 | 90.00 | 101.94 | 90.00 | -643.706 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.496 | 9.936 | 13.070 | 90.00 | 101.70 | 90.00 | -74635.796 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 6.607 | 10.204 | 13.368 | 90.00 | 102.78 | 90.00 | -637.912 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 6.574 | 10.145 | 12.887 | 90.00 | 99.56 | 90.00 | -643.702 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.523 | 10.034 | 13.038 | 90.00 | 100.68 | 90.00 | -74635.758 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21 (4) | 6.602 | 10.261 | 13.219 | 90.00 | 100.97 | 90.00 | -637.880 eV | 0.54% | 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.