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) | 6.764 | 18.324 | 19.252 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.388 | 18.070 | 19.326 | 90.00 | 90.00 | 90.00 | -1629.677 eV | 1.22% | Download CIF |
| MACE-OFF | P212121 (19) | 6.630 | 18.173 | 18.919 | 90.00 | 90.00 | 90.00 | -183194.990 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 6.711 | 18.362 | 19.164 | 90.00 | 90.00 | 90.00 | -1617.415 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.352 | 18.241 | 19.213 | 90.00 | 90.00 | 90.00 | -1629.708 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.590 | 18.212 | 18.666 | 90.00 | 90.00 | 90.00 | -183194.899 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.700 | 18.457 | 18.905 | 90.00 | 90.00 | 90.00 | -1617.290 eV | 0.58% | 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.