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 | P212121 (19) | 6.283 | 10.821 | 36.211 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.011 | 10.712 | 36.832 | 90.00 | 90.00 | 90.00 | -1643.759 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 6.111 | 10.742 | 35.990 | 90.00 | 90.00 | 90.00 | -204847.253 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 6.285 | 10.826 | 36.230 | 90.00 | 90.00 | 90.00 | -1638.160 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.908 | 10.877 | 37.152 | 90.00 | 90.00 | 90.00 | -1643.727 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.013 | 10.920 | 36.610 | 90.00 | 90.00 | 90.00 | -204846.993 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.089 | 10.990 | 37.481 | 90.00 | 90.00 | 90.00 | -1637.712 eV | 1.36% | 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.