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) | 14.051 | 5.159 | 42.017 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.724 | 5.306 | 41.406 | 90.00 | 90.00 | 90.00 | -2033.997 eV | 1.11% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.991 | 5.070 | 41.392 | 90.00 | 90.00 | 90.00 | -255923.247 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pna21 (33) | 14.055 | 5.161 | 42.032 | 90.00 | 90.00 | 90.00 | -2029.967 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.612 | 5.118 | 42.138 | 90.00 | 90.00 | 90.00 | -2033.648 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.682 | 4.939 | 42.511 | 90.00 | 90.00 | 90.00 | -255922.981 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.904 | 5.043 | 43.166 | 90.00 | 90.00 | 90.00 | -2029.632 eV | 1.01% | 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.