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) | 9.251 | 13.513 | 6.154 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.304 | 13.425 | 5.961 | 90.00 | 90.00 | 90.00 | -498.757 eV | 0.73% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.225 | 13.489 | 6.163 | 90.00 | 90.00 | 90.00 | -72263.895 kJ/mol | 0.10% | Download CIF |
| UMA Best | Pna21 (33) | 9.255 | 13.523 | 6.159 | 90.00 | 90.00 | 90.00 | -497.127 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.796 | 13.183 | 5.765 | 90.00 | 90.00 | 90.00 | -498.806 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.922 | 13.431 | 6.399 | 90.00 | 90.00 | 90.00 | -72263.945 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.429 | 13.441 | 6.061 | 90.00 | 90.00 | 90.00 | -497.138 eV | 0.66% | 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.