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) | 10.250 | 10.740 | 10.922 | 86.65 | 67.72 | 63.23 | - | - | Download CIF |
| MACE | P-1 (2) | 10.468 | 10.522 | 10.844 | 65.72 | 85.37 | 62.93 | -636.459 eV | 4.41% | Download CIF |
| MACE-OFF | P-1 (2) | 10.160 | 10.592 | 10.795 | 85.85 | 68.04 | 62.43 | -75429.816 kJ/mol | 0.75% | Download CIF |
| UMA Best | P-1 (2) | 10.262 | 10.752 | 10.928 | 86.63 | 67.73 | 63.21 | -633.156 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.494 | 10.615 | 10.668 | 86.45 | 67.40 | 61.78 | -636.570 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.235 | 10.583 | 10.585 | 84.65 | 62.00 | 68.88 | -75429.810 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.423 | 10.692 | 10.705 | 84.82 | 68.58 | 62.01 | -633.095 eV | 1.05% | 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.