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 | Pna21 (33) | 18.170 | 7.665 | 11.908 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.791 | 7.117 | 12.248 | 90.00 | 90.00 | 90.00 | -1089.046 eV | 2.93% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.799 | 7.417 | 11.667 | 90.00 | 90.00 | 90.00 | -116703.289 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pna21 (33) | 18.033 | 7.575 | 11.797 | 90.00 | 90.00 | 90.00 | -1078.950 eV | 0.48% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.828 | 7.135 | 12.261 | 90.00 | 90.00 | 90.00 | -1089.037 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.641 | 7.443 | 11.775 | 90.00 | 90.00 | 90.00 | -116703.263 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.831 | 7.586 | 11.932 | 90.00 | 90.00 | 90.00 | -1078.931 eV | 0.52% | 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.