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) | 4.477 | 11.138 | 13.573 | 90.00 | 104.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.511 | 11.742 | 13.671 | 90.00 | 104.44 | 90.00 | -472.706 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 4.297 | 10.724 | 14.066 | 90.00 | 106.11 | 90.00 | -59636.563 kJ/mol | 2.05% | Download CIF |
| UMA Best | P21/c (14) | 4.483 | 11.122 | 14.065 | 90.00 | 103.93 | 90.00 | -470.989 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.417 | 11.905 | 13.591 | 90.00 | 103.30 | 90.00 | -472.704 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.303 | 10.684 | 14.077 | 90.00 | 106.01 | 90.00 | -59636.556 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.567 | 10.848 | 14.016 | 90.00 | 101.17 | 90.00 | -470.962 eV | 1.61% | 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.