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) | 7.865 | 9.636 | 23.304 | 89.90 | 88.78 | 70.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.583 | 9.647 | 22.563 | 89.33 | 89.12 | 73.27 | -1089.161 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.464 | 9.471 | 23.466 | 90.05 | 91.09 | 108.16 | -132244.790 kJ/mol | 4.93% | Download CIF |
| UMA Best | P-1 (2) | 7.867 | 9.641 | 23.317 | 89.91 | 88.78 | 70.88 | -1084.083 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.684 | 9.771 | 22.226 | 85.20 | 84.61 | 73.10 | -1089.222 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.407 | 9.664 | 23.613 | 88.22 | 87.39 | 70.08 | -132244.723 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.455 | 10.194 | 23.344 | 88.03 | 83.23 | 72.73 | -1083.832 eV | 2.72% | 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.