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) | 12.340 | 7.587 | 10.403 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 12.127 | 7.610 | 10.382 | 90.00 | 90.00 | 90.00 | -648.107 eV | 0.37% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.140 | 7.456 | 10.358 | 90.00 | 90.00 | 90.00 | -66577.390 kJ/mol | 0.63% | Download CIF |
| UMA | Pna21 (33) | 12.242 | 7.345 | 10.402 | 90.00 | 90.00 | 90.00 | -647.123 eV | 0.67% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.071 | 7.609 | 10.406 | 90.00 | 90.00 | 90.00 | -648.099 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.396 | 7.310 | 10.377 | 90.00 | 90.00 | 90.00 | -66577.304 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.558 | 7.230 | 10.310 | 90.00 | 90.00 | 90.00 | -647.007 eV | 1.23% | 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.