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 | C2/c (15) | 15.104 | 16.163 | 17.266 | 90.00 | 90.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.800 | 16.191 | 16.180 | 90.00 | 95.57 | 90.00 | -2830.025 eV | 1.85% | Download CIF |
| MACE-OFF | C2/c (15) | 14.784 | 15.952 | 16.600 | 90.00 | 93.16 | 90.00 | -279411.447 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 14.988 | 16.088 | 16.993 | 90.00 | 91.65 | 90.00 | -2819.775 eV | 0.54% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.832 | 16.556 | 15.671 | 90.00 | 99.09 | 90.00 | -2830.831 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.873 | 15.850 | 16.209 | 90.00 | 94.50 | 90.00 | -279411.682 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.208 | 16.095 | 16.727 | 90.00 | 90.57 | 90.00 | -2819.636 eV | 0.73% | 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.