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) | 10.239 | 11.390 | 12.763 | 85.47 | 73.96 | 76.83 | - | - | Download CIF |
| MACE | P-1 (2) | 10.053 | 11.254 | 12.715 | 84.43 | 76.35 | 77.28 | -917.882 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 10.157 | 11.074 | 12.598 | 85.37 | 72.88 | 75.34 | -105846.827 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 10.249 | 11.397 | 12.771 | 85.46 | 73.93 | 76.81 | -916.420 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.232 | 11.183 | 12.555 | 75.60 | 82.15 | 76.02 | -918.298 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.094 | 11.119 | 12.515 | 84.59 | 73.67 | 76.13 | -105846.756 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.469 | 11.592 | 12.220 | 87.42 | 78.17 | 76.08 | -916.147 eV | 2.02% | 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.