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) | 10.124 | 10.579 | 15.147 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.980 | 10.307 | 14.312 | 90.00 | 90.00 | 90.00 | -1094.442 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 9.533 | 10.660 | 14.642 | 90.00 | 90.00 | 90.00 | -132847.916 kJ/mol | 1.66% | Download CIF |
| UMA Best | P212121 (19) | 10.077 | 10.516 | 14.995 | 90.00 | 90.00 | 90.00 | -1089.539 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.036 | 10.207 | 14.365 | 90.00 | 90.00 | 90.00 | -1094.425 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.989 | 10.041 | 14.751 | 90.00 | 90.00 | 90.00 | -132847.719 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.177 | 10.242 | 15.053 | 90.00 | 90.00 | 90.00 | -1089.395 eV | 0.72% | 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.