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) | 16.154 | 13.295 | 13.537 | 90.00 | 120.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.001 | 13.106 | 13.466 | 90.00 | 120.48 | 90.00 | -1744.885 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 16.180 | 13.115 | 13.169 | 90.00 | 121.41 | 90.00 | -218979.959 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 16.161 | 13.300 | 13.536 | 90.00 | 120.32 | 90.00 | -1737.688 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.920 | 13.008 | 13.460 | 90.00 | 119.71 | 90.00 | -1744.890 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.004 | 13.137 | 13.059 | 90.00 | 120.09 | 90.00 | -218979.937 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.519 | 13.297 | 13.334 | 90.00 | 115.89 | 90.00 | -1737.506 eV | 1.32% | 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.