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 | P-1 (2) | 4.943 | 12.557 | 14.661 | 98.17 | 99.30 | 92.67 | - | - | Download CIF |
| MACE | P-1 (2) | 4.916 | 12.513 | 14.589 | 79.93 | 80.53 | 87.78 | -620.735 eV | 4.11% | Download CIF |
| MACE-OFF | P-1 (2) | 4.867 | 12.228 | 14.170 | 98.32 | 97.45 | 92.54 | -71558.932 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 4.945 | 12.563 | 14.664 | 98.17 | 99.26 | 92.70 | -619.473 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.924 | 12.721 | 14.708 | 106.47 | 97.81 | 99.04 | -620.975 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.800 | 12.125 | 14.366 | 98.77 | 97.22 | 90.76 | -71558.929 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.894 | 12.359 | 14.765 | 98.55 | 98.78 | 92.19 | -619.481 eV | 0.67% | 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.