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) | 4.728 | 11.688 | 12.036 | 87.69 | 85.05 | 85.97 | - | - | Download CIF |
| MACE | P-1 (2) | 4.434 | 11.513 | 12.335 | 92.93 | 93.46 | 94.56 | -443.888 eV | 3.76% | Download CIF |
| MACE-OFF | P-1 (2) | 4.669 | 11.382 | 11.662 | 90.26 | 94.83 | 94.87 | -51653.647 kJ/mol | 3.13% | Download CIF |
| UMA Best | P-1 (2) | 4.729 | 11.700 | 12.044 | 87.73 | 85.02 | 86.00 | -442.861 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.744 | 11.511 | 11.511 | 90.79 | 91.59 | 91.85 | -443.657 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.724 | 11.359 | 11.497 | 89.35 | 83.34 | 87.94 | -51653.622 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.712 | 11.667 | 11.944 | 87.60 | 83.46 | 88.21 | -442.849 eV | 0.57% | 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.