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) | 8.575 | 9.897 | 23.684 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.649 | 9.275 | 22.849 | 90.00 | 90.00 | 90.00 | -1291.151 eV | 1.78% | Download CIF |
| MACE-OFF | Pbca (61) | 7.688 | 9.846 | 23.472 | 90.00 | 90.00 | 90.00 | -157315.025 kJ/mol | 1.96% | Download CIF |
| UMA Best | Pbca (61) | 8.575 | 9.899 | 23.689 | 90.00 | 90.00 | 90.00 | -1288.677 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.736 | 8.970 | 23.270 | 90.00 | 90.00 | 90.00 | -1291.198 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.691 | 9.838 | 23.473 | 90.00 | 90.00 | 90.00 | -157315.025 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.941 | 9.161 | 23.642 | 90.00 | 90.00 | 90.00 | -1288.440 eV | 1.98% | 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.