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) | 9.229 | 5.527 | 10.295 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.297 | 5.401 | 10.582 | 90.00 | 90.00 | 90.00 | -350.639 eV | 0.97% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.471 | 4.974 | 10.283 | 90.00 | 90.00 | 90.00 | -62460.291 kJ/mol | 2.13% | Download CIF |
| UMA Best | Pna21 (33) | 9.433 | 5.614 | 10.247 | 90.00 | 90.00 | 90.00 | -349.703 eV | 0.71% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.409 | 5.336 | 10.593 | 90.00 | 90.00 | 90.00 | -350.634 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.516 | 4.970 | 10.267 | 90.00 | 90.00 | 90.00 | -62460.280 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.000 | 5.243 | 10.353 | 90.00 | 90.00 | 90.00 | -349.635 eV | 2.35% | 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.