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 | Pc (7) | 3.970 | 7.000 | 25.900 | 90.00 | 97.75 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.854 | 6.928 | 25.599 | 90.00 | 95.76 | 90.00 | -476.998 eV | 1.04% | Download CIF |
| MACE-OFF | Pc (7) | 3.729 | 6.897 | 25.182 | 90.00 | 97.25 | 90.00 | -49017.841 kJ/mol | 1.77% | Download CIF |
| UMA Best | Pc (7) | 3.971 | 7.006 | 25.939 | 90.00 | 97.78 | 90.00 | -474.804 eV | 0.04% | Download CIF |
| GAFF+MACE | Pc (7) | 3.835 | 6.922 | 25.440 | 90.00 | 94.49 | 90.00 | -476.997 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.769 | 6.871 | 24.983 | 90.00 | 98.58 | 90.00 | -49017.839 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pc (7) | 3.887 | 7.013 | 25.073 | 90.00 | 95.30 | 90.00 | -474.807 eV | 1.14% | 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.