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) | 8.308 | 12.155 | 16.137 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.014 | 11.628 | 16.415 | 90.00 | 90.00 | 90.00 | -1115.085 eV | 1.60% | Download CIF |
| MACE-OFF | P212121 (19) | 8.189 | 11.895 | 15.738 | 90.00 | 90.00 | 90.00 | -122441.797 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 8.292 | 12.125 | 16.104 | 90.00 | 90.00 | 90.00 | -1110.070 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.998 | 11.574 | 16.600 | 90.00 | 90.00 | 90.00 | -1115.090 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.206 | 11.677 | 16.103 | 90.00 | 90.00 | 90.00 | -122441.710 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.348 | 11.824 | 16.349 | 90.00 | 90.00 | 90.00 | -1109.964 eV | 0.75% | 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.