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) | 6.143 | 8.299 | 31.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.936 | 8.282 | 30.337 | 90.00 | 90.00 | 90.00 | -1072.037 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 6.084 | 8.109 | 30.575 | 90.00 | 90.00 | 90.00 | -114689.141 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 6.145 | 8.301 | 31.134 | 90.00 | 90.00 | 90.00 | -1067.173 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.973 | 8.277 | 30.035 | 90.00 | 90.00 | 90.00 | -1072.029 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.123 | 8.143 | 30.134 | 90.00 | 90.00 | 90.00 | -114689.129 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.218 | 8.312 | 30.546 | 90.00 | 90.00 | 90.00 | -1067.059 eV | 0.53% | 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.