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) | 10.571 | 11.425 | 15.199 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.657 | 10.923 | 14.921 | 90.00 | 90.00 | 90.00 | -1193.602 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 10.736 | 10.869 | 14.803 | 90.00 | 90.00 | 90.00 | -118672.224 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 10.574 | 11.428 | 15.203 | 90.00 | 90.00 | 90.00 | -1189.851 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.270 | 11.026 | 15.172 | 90.00 | 90.00 | 90.00 | -1193.137 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.303 | 10.878 | 15.353 | 90.00 | 90.00 | 90.00 | -118671.325 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.362 | 11.086 | 15.542 | 90.00 | 90.00 | 90.00 | -1188.936 eV | 1.20% | 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.