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 | P212121 (19) | 7.331 | 13.147 | 18.045 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.216 | 12.994 | 17.831 | 90.00 | 90.00 | 90.00 | -1159.870 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 7.086 | 12.935 | 17.547 | 90.00 | 90.00 | 90.00 | -131210.624 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 7.266 | 13.119 | 17.993 | 90.00 | 90.00 | 90.00 | -1154.605 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.209 | 12.911 | 17.697 | 90.00 | 90.00 | 90.00 | -1159.865 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.133 | 12.920 | 17.407 | 90.00 | 90.00 | 90.00 | -131210.609 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.350 | 12.961 | 17.760 | 90.00 | 90.00 | 90.00 | -1154.523 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.