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) | 5.573 | 11.852 | 13.440 | 68.42 | 89.46 | 79.82 | - | - | Download CIF |
| MACE | P-1 (2) | 5.463 | 11.311 | 13.393 | 69.05 | 86.70 | 80.92 | -547.182 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 5.253 | 11.719 | 13.136 | 111.87 | 90.40 | 98.94 | -56263.913 kJ/mol | 7.40% | Download CIF |
| UMA Best | P-1 (2) | 5.534 | 11.807 | 13.360 | 68.38 | 89.37 | 79.84 | -545.030 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.458 | 10.600 | 14.136 | 68.21 | 81.29 | 81.14 | -547.273 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.247 | 11.680 | 13.105 | 111.51 | 91.25 | 98.18 | -56263.913 kJ/mol | 7.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.510 | 11.818 | 13.273 | 111.19 | 91.18 | 99.39 | -545.002 eV | 6.38% | 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.