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) | 9.302 | 28.482 | 5.521 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.262 | 28.322 | 5.464 | 90.00 | 90.00 | 90.00 | -964.017 eV | 0.34% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.237 | 28.933 | 5.423 | 90.00 | 90.00 | 90.00 | -126399.534 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pna21 (33) | 9.323 | 28.609 | 5.532 | 90.00 | 90.00 | 90.00 | -963.092 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.162 | 28.437 | 5.484 | 90.00 | 90.00 | 90.00 | -964.025 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.160 | 28.829 | 5.446 | 90.00 | 90.00 | 90.00 | -126399.492 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.254 | 28.824 | 5.542 | 90.00 | 90.00 | 90.00 | -963.018 eV | 0.35% | 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.