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 | P-1 (2) | 8.361 | 8.485 | 12.952 | 76.03 | 86.72 | 76.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.377 | 8.472 | 12.855 | 76.09 | 86.85 | 76.11 | -580.038 eV | 0.20% | Download CIF |
| MACE-OFF | P-1 (2) | 8.170 | 8.406 | 12.759 | 75.32 | 86.24 | 74.97 | -63282.382 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 8.366 | 8.491 | 12.956 | 76.03 | 86.74 | 76.08 | -578.043 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.319 | 8.533 | 12.890 | 87.53 | 75.56 | 75.01 | -580.028 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.218 | 8.347 | 12.765 | 75.00 | 86.75 | 74.39 | -63282.385 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.394 | 8.575 | 12.951 | 88.12 | 75.00 | 74.20 | -578.020 eV | 2.63% | 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.