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) | 13.104 | 22.630 | 6.780 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.880 | 22.210 | 7.051 | 90.00 | 90.00 | 90.00 | -1425.322 eV | 1.26% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.834 | 22.358 | 6.541 | 90.00 | 90.00 | 90.00 | -143727.753 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pna21 (33) | 13.099 | 22.622 | 6.782 | 90.00 | 90.00 | 90.00 | -1417.837 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.849 | 21.932 | 7.128 | 90.00 | 90.00 | 90.00 | -1425.385 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.803 | 22.284 | 6.614 | 90.00 | 90.00 | 90.00 | -143727.704 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.059 | 22.528 | 6.829 | 90.00 | 90.00 | 90.00 | -1417.811 eV | 0.25% | 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.