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) | 7.807 | 10.388 | 15.496 | 75.57 | 84.23 | 85.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.454 | 10.177 | 15.534 | 71.09 | 87.73 | 83.20 | -808.905 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.767 | 10.181 | 15.664 | 76.01 | 83.99 | 84.27 | -107580.830 kJ/mol | 0.75% | Download CIF |
| UMA | P-1 (2) | 7.729 | 10.311 | 15.799 | 75.20 | 85.25 | 84.83 | -802.406 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.442 | 10.213 | 15.509 | 71.28 | 86.81 | 83.36 | -808.932 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.758 | 10.260 | 15.585 | 75.39 | 84.01 | 83.59 | -107580.851 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.772 | 10.370 | 15.598 | 75.31 | 84.52 | 85.04 | -802.279 eV | 0.28% | 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.