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) | 7.562 | 30.221 | 10.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.437 | 29.314 | 9.875 | 90.00 | 90.00 | 90.00 | -1622.191 eV | 1.97% | Download CIF |
| MACE-OFF | Pbca (61) | 7.469 | 29.244 | 10.064 | 90.00 | 90.00 | 90.00 | -173864.228 kJ/mol | 1.64% | Download CIF |
| UMA Best | Pbca (61) | 7.564 | 30.222 | 10.640 | 90.00 | 90.00 | 90.00 | -1613.962 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.509 | 30.445 | 9.764 | 90.00 | 90.00 | 90.00 | -1621.436 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.385 | 30.402 | 9.914 | 90.00 | 90.00 | 90.00 | -173863.870 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.732 | 30.320 | 10.366 | 90.00 | 90.00 | 90.00 | -1613.770 eV | 0.86% | 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.