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) | 5.559 | 8.667 | 8.765 | 105.65 | 98.56 | 90.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.498 | 8.666 | 8.683 | 106.83 | 90.62 | 96.77 | -270.452 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 5.389 | 8.607 | 8.640 | 104.62 | 100.26 | 91.24 | -38001.094 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 5.564 | 8.679 | 8.774 | 105.67 | 98.62 | 90.72 | -269.659 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.927 | 7.089 | 8.149 | 83.37 | 79.66 | 86.30 | -270.219 eV | 12.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.896 | 6.915 | 8.136 | 76.20 | 81.86 | 88.17 | -38000.896 kJ/mol | 13.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.060 | 7.150 | 7.821 | 94.86 | 105.46 | 93.55 | -269.487 eV | 11.11% | 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.