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 (4) | 9.999 | 12.986 | 13.417 | 90.00 | 110.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.941 | 12.763 | 12.949 | 90.00 | 109.43 | 90.00 | -1200.251 eV | 1.03% | Download CIF |
| MACE-OFF | P21 (4) | 9.848 | 12.780 | 13.084 | 90.00 | 110.94 | 90.00 | -120963.148 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 10.004 | 12.990 | 13.416 | 90.00 | 110.21 | 90.00 | -1193.750 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.908 | 12.789 | 13.320 | 90.00 | 111.33 | 90.00 | -1199.987 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.886 | 12.814 | 13.244 | 90.00 | 111.91 | 90.00 | -120963.061 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21 (4) | 10.001 | 13.001 | 13.496 | 90.00 | 111.39 | 90.00 | -1193.720 eV | 0.23% | 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.