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) | 16.522 | 8.402 | 7.945 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 16.522 | 8.402 | 7.945 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.964 | 8.224 | 8.140 | 90.00 | 90.00 | 90.00 | -94605.097 kJ/mol | 1.32% | Download CIF |
| UMA | Pna21 (33) | 16.525 | 8.417 | 7.941 | 90.00 | 90.00 | 90.00 | -717.689 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.522 | 8.402 | 7.945 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.695 | 8.137 | 8.342 | 90.00 | 90.00 | 90.00 | -94605.120 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.270 | 8.467 | 7.975 | 90.00 | 90.00 | 90.00 | -717.102 eV | 0.44% | 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.