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) | 8.214 | 10.053 | 20.057 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.074 | 9.710 | 19.959 | 90.00 | 90.00 | 90.00 | -1117.340 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 8.113 | 9.960 | 19.321 | 90.00 | 90.00 | 90.00 | -114796.523 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 8.153 | 10.013 | 19.870 | 90.00 | 90.00 | 90.00 | -1111.257 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.144 | 9.681 | 19.925 | 90.00 | 90.00 | 90.00 | -1117.245 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.209 | 9.840 | 19.236 | 90.00 | 90.00 | 90.00 | -114796.523 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.318 | 9.893 | 19.682 | 90.00 | 90.00 | 90.00 | -1111.138 eV | 0.79% | 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.