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) | 13.020 | 11.849 | 11.357 | 90.00 | 111.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.497 | 11.662 | 11.454 | 90.00 | 110.56 | 90.00 | -1129.063 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.579 | 11.466 | 10.996 | 90.00 | 110.93 | 90.00 | -118401.998 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 12.991 | 11.823 | 11.338 | 90.00 | 111.68 | 90.00 | -1122.075 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.446 | 11.669 | 11.482 | 90.00 | 110.37 | 90.00 | -1129.115 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.466 | 11.671 | 10.819 | 90.00 | 110.17 | 90.00 | -118401.998 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.870 | 11.785 | 11.152 | 90.00 | 110.36 | 90.00 | -1122.093 eV | 0.71% | 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.