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) | 7.756 | 12.114 | 12.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.727 | 11.805 | 13.013 | 90.00 | 90.00 | 90.00 | -825.251 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 8.219 | 11.723 | 12.450 | 90.00 | 90.00 | 90.00 | -113391.939 kJ/mol | 2.16% | Download CIF |
| UMA Best | P212121 (19) | 7.823 | 12.135 | 12.892 | 90.00 | 90.00 | 90.00 | -821.582 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.630 | 11.809 | 13.195 | 90.00 | 90.00 | 90.00 | -825.237 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.714 | 12.244 | 12.932 | 90.00 | 90.00 | 90.00 | -113391.717 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.756 | 12.290 | 12.984 | 90.00 | 90.00 | 90.00 | -821.528 eV | 0.30% | 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.