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) | 17.725 | 8.121 | 14.598 | 90.00 | 106.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.678 | 8.069 | 14.278 | 90.00 | 107.93 | 90.00 | -1353.860 eV | 0.66% | Download CIF |
| MACE-OFF | C2/c (15) | 17.509 | 8.097 | 14.334 | 90.00 | 106.38 | 90.00 | -175857.730 kJ/mol | 0.55% | Download CIF |
| UMA Best | C2/c (15) | 17.737 | 8.125 | 14.602 | 90.00 | 106.37 | 90.00 | -1348.841 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.921 | 8.038 | 14.100 | 90.00 | 107.47 | 90.00 | -676.905 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.452 | 8.112 | 14.299 | 90.00 | 105.59 | 90.00 | -87928.860 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.885 | 8.140 | 14.565 | 90.00 | 105.95 | 90.00 | -674.332 eV | 0.26% | 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.