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 (4) | 10.162 | 7.717 | 12.471 | 90.00 | 107.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.628 | 7.466 | 12.021 | 90.00 | 107.11 | 90.00 | -626.325 eV | 2.10% | Download CIF |
| MACE-OFF | P21 (4) | 10.015 | 7.584 | 12.194 | 90.00 | 108.46 | 90.00 | -67809.614 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 10.147 | 7.702 | 12.440 | 90.00 | 107.97 | 90.00 | -623.390 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 9.718 | 7.271 | 12.235 | 90.00 | 108.00 | 90.00 | -626.182 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.024 | 7.400 | 12.118 | 90.00 | 108.71 | 90.00 | -67809.582 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 10.127 | 7.501 | 12.440 | 90.00 | 108.47 | 90.00 | -623.292 eV | 0.61% | 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.