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) | 7.728 | 9.326 | 23.238 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.819 | 9.217 | 22.910 | 90.00 | 90.00 | 90.00 | -1145.433 eV | 0.62% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.446 | 9.375 | 23.004 | 90.00 | 90.00 | 90.00 | -120845.685 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pna21 (33) | 7.729 | 9.329 | 23.247 | 90.00 | 90.00 | 90.00 | -1142.533 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.044 | 8.964 | 22.880 | 90.00 | 90.00 | 90.00 | -1145.487 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.832 | 8.991 | 22.823 | 90.00 | 90.00 | 90.00 | -120845.383 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.112 | 9.046 | 22.980 | 90.00 | 90.00 | 90.00 | -1142.179 eV | 1.51% | 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.