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 | P21/c (14) | 8.820 | 8.947 | 17.380 | 90.00 | 98.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.838 | 8.989 | 17.374 | 90.00 | 96.32 | 90.00 | -901.737 eV | 0.29% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.811 | 8.956 | 17.390 | 90.00 | 98.12 | 90.00 | -156990.036 kJ/mol | 0.05% | Download CIF |
| UMA | P21/c (14) | 8.913 | 9.037 | 17.525 | 90.00 | 97.85 | 90.00 | -898.991 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.553 | 9.149 | 16.031 | 90.00 | 94.39 | 90.00 | -901.787 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.624 | 9.148 | 17.442 | 90.00 | 96.70 | 90.00 | -156990.076 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.565 | 9.302 | 15.869 | 90.00 | 94.60 | 90.00 | -898.819 eV | 3.85% | 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.