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) | 11.678 | 8.233 | 30.711 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.526 | 8.112 | 30.654 | 90.00 | 90.00 | 90.00 | -2026.330 eV | 0.49% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.584 | 8.091 | 30.572 | 90.00 | 90.00 | 90.00 | -269505.270 kJ/mol | 0.50% | Download CIF |
| UMA Best | Pna21 (33) | 11.729 | 8.277 | 30.862 | 90.00 | 90.00 | 90.00 | -2018.873 eV | 0.24% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.945 | 8.412 | 30.474 | 90.00 | 90.00 | 90.00 | -2025.841 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.360 | 8.286 | 30.594 | 90.00 | 90.00 | 90.00 | -269503.955 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.512 | 8.379 | 31.623 | 90.00 | 90.00 | 90.00 | -2018.440 eV | 1.03% | 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.