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) | 6.824 | 18.856 | 7.845 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.810 | 18.315 | 7.618 | 90.00 | 90.00 | 90.00 | -667.540 eV | 0.99% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.610 | 18.594 | 7.680 | 90.00 | 90.00 | 90.00 | -76911.937 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pna21 (33) | 6.697 | 18.632 | 7.765 | 90.00 | 90.00 | 90.00 | -664.615 eV | 0.68% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.840 | 18.207 | 7.615 | 90.00 | 90.00 | 90.00 | -667.541 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.562 | 18.505 | 7.785 | 90.00 | 90.00 | 90.00 | -76911.917 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pna21 (33) | 6.641 | 18.558 | 7.854 | 90.00 | 90.00 | 90.00 | -664.600 eV | 0.73% | 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.