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) | 12.452 | 6.968 | 13.214 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.305 | 6.860 | 12.663 | 90.00 | 90.00 | 90.00 | -761.444 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.372 | 6.702 | 12.841 | 90.00 | 90.00 | 90.00 | -91115.526 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pna21 (33) | 12.463 | 6.969 | 13.223 | 90.00 | 90.00 | 90.00 | -757.480 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.267 | 6.873 | 12.639 | 90.00 | 90.00 | 90.00 | -761.436 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.279 | 6.680 | 12.871 | 90.00 | 90.00 | 90.00 | -91115.493 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.268 | 7.124 | 13.344 | 90.00 | 90.00 | 90.00 | -757.264 eV | 0.78% | 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.