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) | 12.040 | 12.282 | 13.606 | 65.67 | 81.74 | 88.08 | - | - | Download CIF |
| MACE | P-1 (2) | 12.028 | 12.296 | 13.619 | 65.65 | 81.83 | 88.06 | -1233.153 eV | 0.06% | Download CIF |
| MACE-OFF | P-1 (2) | 11.793 | 12.195 | 13.403 | 65.76 | 80.75 | 86.67 | -133176.160 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 12.043 | 12.289 | 13.615 | 65.68 | 81.75 | 88.07 | -1227.783 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.900 | 12.374 | 13.658 | 64.61 | 83.95 | 88.93 | -1233.121 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.863 | 12.071 | 13.400 | 65.70 | 81.70 | 87.46 | -133176.156 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.973 | 12.293 | 13.697 | 64.83 | 83.57 | 89.00 | -1227.786 eV | 0.55% | 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.