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) | 5.315 | 13.294 | 21.707 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.065 | 13.308 | 22.105 | 90.00 | 90.00 | 90.00 | -986.849 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.095 | 13.190 | 21.634 | 90.00 | 90.00 | 90.00 | -130573.196 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 5.283 | 13.233 | 21.641 | 90.00 | 90.00 | 90.00 | -983.065 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.115 | 13.286 | 21.798 | 90.00 | 90.00 | 90.00 | -986.722 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.096 | 13.189 | 21.575 | 90.00 | 90.00 | 90.00 | -130573.196 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.244 | 13.239 | 21.602 | 90.00 | 90.00 | 90.00 | -983.029 eV | 0.37% | 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.