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 | Pbca (61) | 11.594 | 20.437 | 12.650 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.609 | 19.452 | 13.030 | 90.00 | 90.00 | 90.00 | -2173.320 eV | 1.33% | Download CIF |
| MACE-OFF | Pbca (61) | 11.163 | 20.284 | 12.323 | 90.00 | 90.00 | 90.00 | -247592.870 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 11.583 | 20.423 | 12.644 | 90.00 | 90.00 | 90.00 | -2162.900 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.720 | 19.426 | 12.979 | 90.00 | 90.00 | 90.00 | -2173.292 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.114 | 20.252 | 12.341 | 90.00 | 90.00 | 90.00 | -247592.963 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.663 | 20.386 | 12.520 | 90.00 | 90.00 | 90.00 | -2162.737 eV | 0.31% | 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.