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 | P21/c (14) | 18.330 | 6.226 | 13.442 | 90.00 | 104.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.330 | 6.226 | 13.442 | 90.00 | 104.88 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.760 | 5.975 | 13.231 | 90.00 | 106.93 | 90.00 | -93740.740 kJ/mol | 1.64% | Download CIF |
| UMA | P21/c (14) | 18.338 | 6.225 | 13.452 | 90.00 | 104.94 | 90.00 | -986.435 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.330 | 6.226 | 13.442 | 90.00 | 104.88 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.771 | 6.109 | 12.984 | 90.00 | 107.13 | 90.00 | -93740.589 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.245 | 6.286 | 13.088 | 90.00 | 105.58 | 90.00 | -986.282 eV | 0.74% | 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.