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) | 7.162 | 9.066 | 20.643 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.154 | 8.776 | 20.598 | 90.00 | 90.00 | 90.00 | -853.653 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 7.131 | 9.028 | 20.530 | 90.00 | 90.00 | 90.00 | -127467.241 kJ/mol | 0.24% | Download CIF |
| UMA Best | P212121 (19) | 7.174 | 9.085 | 20.687 | 90.00 | 90.00 | 90.00 | -850.647 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.326 | 8.649 | 20.499 | 90.00 | 90.00 | 90.00 | -853.537 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.101 | 8.956 | 20.470 | 90.00 | 90.00 | 90.00 | -127467.250 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.371 | 8.831 | 20.792 | 90.00 | 90.00 | 90.00 | -850.454 eV | 1.04% | 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.