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) | 8.017 | 12.417 | 36.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.791 | 12.243 | 35.638 | 90.00 | 90.00 | 90.00 | -2420.461 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 7.831 | 12.063 | 36.003 | 90.00 | 90.00 | 90.00 | -270675.167 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 7.968 | 12.329 | 36.287 | 90.00 | 90.00 | 90.00 | -2405.867 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.671 | 12.311 | 34.028 | 90.00 | 90.00 | 90.00 | -2420.993 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.818 | 11.942 | 35.663 | 90.00 | 90.00 | 90.00 | -270675.313 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.936 | 12.270 | 36.115 | 90.00 | 90.00 | 90.00 | -2405.897 eV | 0.45% | 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.