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) | 8.217 | 15.883 | 21.774 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.159 | 15.366 | 21.095 | 90.00 | 90.00 | 90.00 | -1812.245 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 8.182 | 15.748 | 20.985 | 90.00 | 90.00 | 90.00 | -263622.824 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 8.251 | 16.003 | 21.861 | 90.00 | 90.00 | 90.00 | -1803.377 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.169 | 15.190 | 21.279 | 90.00 | 90.00 | 90.00 | -1812.099 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.209 | 15.648 | 21.189 | 90.00 | 90.00 | 90.00 | -263622.419 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.286 | 15.990 | 21.911 | 90.00 | 90.00 | 90.00 | -1803.097 eV | 0.36% | 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.