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) | 6.716 | 11.284 | 22.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.825 | 10.972 | 22.144 | 90.00 | 90.00 | 90.00 | -1154.130 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 6.613 | 11.192 | 22.027 | 90.00 | 90.00 | 90.00 | -151353.149 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 6.729 | 11.301 | 22.241 | 90.00 | 90.00 | 90.00 | -1149.968 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.816 | 10.989 | 22.126 | 90.00 | 90.00 | 90.00 | -1154.102 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.628 | 11.106 | 21.945 | 90.00 | 90.00 | 90.00 | -151353.171 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.799 | 11.287 | 22.237 | 90.00 | 90.00 | 90.00 | -1149.854 eV | 0.23% | 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.