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) | 7.157 | 14.432 | 19.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.125 | 14.425 | 19.608 | 90.00 | 90.00 | 90.00 | -1419.526 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.148 | 14.079 | 19.386 | 90.00 | 90.00 | 90.00 | -164462.405 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 7.158 | 14.435 | 19.688 | 90.00 | 90.00 | 90.00 | -1411.048 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.246 | 14.386 | 18.573 | 90.00 | 90.00 | 90.00 | -1419.326 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.255 | 14.167 | 18.299 | 90.00 | 90.00 | 90.00 | -164462.316 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.273 | 14.413 | 19.034 | 90.00 | 90.00 | 90.00 | -1410.489 eV | 0.84% | 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.