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) | 4.162 | 14.750 | 20.317 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.077 | 14.989 | 20.368 | 90.00 | 90.00 | 90.00 | -836.084 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 4.137 | 14.392 | 20.122 | 90.00 | 90.00 | 90.00 | -101707.812 kJ/mol | 0.66% | Download CIF |
| UMA Best | P212121 (19) | 4.211 | 14.706 | 20.297 | 90.00 | 90.00 | 90.00 | -834.070 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.074 | 14.896 | 20.400 | 90.00 | 90.00 | 90.00 | -836.051 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.190 | 14.209 | 20.117 | 90.00 | 90.00 | 90.00 | -101707.633 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.286 | 14.286 | 20.367 | 90.00 | 90.00 | 90.00 | -833.907 eV | 1.06% | 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.