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 | Cc (9) | 13.530 | 27.307 | 12.208 | 90.00 | 112.51 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.498 | 26.587 | 12.774 | 90.00 | 114.42 | 90.00 | -2729.007 eV | 1.43% | Download CIF |
| MACE-OFF | Cc (9) | 13.543 | 27.253 | 12.022 | 90.00 | 112.07 | 90.00 | -401775.732 kJ/mol | 0.34% | Download CIF |
| UMA Best | Cc (9) | 13.600 | 27.425 | 12.257 | 90.00 | 112.53 | 90.00 | -2717.906 eV | 0.23% | Download CIF |
| GAFF+MACE | Cc (9) | 13.492 | 26.591 | 12.763 | 90.00 | 114.28 | 90.00 | -2729.009 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.612 | 26.947 | 11.883 | 90.00 | 111.15 | 90.00 | -401775.755 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Cc (9) | 13.738 | 27.352 | 12.171 | 90.00 | 112.11 | 90.00 | -2717.699 eV | 0.37% | 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.