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) | 7.772 | 10.120 | 10.680 | 102.48 | 103.18 | 105.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.692 | 10.068 | 10.078 | 100.11 | 107.13 | 106.89 | -484.710 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 7.679 | 10.198 | 10.521 | 101.96 | 104.00 | 106.57 | -60985.243 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 7.757 | 10.132 | 10.649 | 102.43 | 103.27 | 105.91 | -483.136 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.659 | 10.051 | 10.083 | 100.03 | 106.92 | 107.76 | -484.707 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.649 | 10.284 | 10.575 | 102.18 | 104.58 | 108.53 | -60985.252 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.420 | 10.306 | 11.001 | 104.83 | 102.29 | 107.84 | -483.046 eV | 2.05% | 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.