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) | 5.642 | 16.079 | 19.120 | 107.40 | 90.56 | 99.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.491 | 15.521 | 18.857 | 107.59 | 90.33 | 99.46 | -1064.075 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 5.380 | 15.083 | 19.134 | 108.11 | 92.19 | 99.21 | -98588.196 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 5.638 | 16.053 | 19.139 | 107.51 | 90.38 | 99.87 | -1061.859 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.442 | 15.508 | 19.088 | 109.09 | 90.48 | 97.13 | -1063.973 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.352 | 15.095 | 19.222 | 108.95 | 91.55 | 97.66 | -98588.161 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.482 | 15.664 | 19.280 | 109.06 | 90.63 | 97.28 | -1061.840 eV | 1.44% | 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.