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 | P1 (1) | 6.472 | 7.728 | 7.996 | 68.43 | 85.64 | 87.90 | - | - | Download CIF |
| MACE | P1 (1) | 6.405 | 7.546 | 7.874 | 64.68 | 85.08 | 77.83 | -243.142 eV | 2.15% | Download CIF |
| MACE-OFF | P1 (1) | 6.234 | 7.597 | 7.844 | 68.57 | 86.78 | 88.95 | -27568.594 kJ/mol | 1.43% | Download CIF |
| UMA Best | P1 (1) | 6.353 | 7.667 | 7.963 | 68.27 | 86.31 | 87.69 | -242.097 eV | 0.60% | Download CIF |
| GAFF+MACE | P1 (1) | 6.446 | 7.520 | 7.945 | 63.92 | 83.55 | 75.71 | -243.146 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.200 | 7.584 | 7.863 | 111.40 | 92.34 | 90.37 | -27568.592 kJ/mol | 6.11% | Download CIF |
| GAFF+UMA | P1 (1) | 6.423 | 7.633 | 7.960 | 110.92 | 92.41 | 90.67 | -242.072 eV | 5.22% | 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.