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) | 28.655 | 9.104 | 10.210 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 28.096 | 8.878 | 10.135 | 90.00 | 90.00 | 90.00 | -1748.520 eV | 0.86% | Download CIF |
| MACE-OFF | Pna21 (33) | 28.080 | 8.868 | 10.046 | 90.00 | 90.00 | 90.00 | -196937.852 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pna21 (33) | 28.641 | 9.037 | 10.195 | 90.00 | 90.00 | 90.00 | -1743.197 eV | 0.15% | Download CIF |
| GAFF+MACE | Pna21 (33) | 28.267 | 8.711 | 10.228 | 90.00 | 90.00 | 90.00 | -1748.323 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 28.096 | 8.761 | 10.098 | 90.00 | 90.00 | 90.00 | -196937.830 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pna21 (33) | 28.352 | 8.838 | 10.278 | 90.00 | 90.00 | 90.00 | -1743.175 eV | 0.77% | 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.