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 | P21 (4) | 13.923 | 5.211 | 17.205 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.470 | 4.991 | 16.977 | 90.00 | 91.11 | 90.00 | -808.813 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 13.669 | 4.994 | 16.958 | 90.00 | 90.65 | 90.00 | -88654.879 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 13.931 | 5.150 | 17.013 | 90.00 | 90.74 | 90.00 | -806.278 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 13.320 | 5.035 | 16.866 | 90.00 | 91.48 | 90.00 | -808.760 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.386 | 5.030 | 17.053 | 90.00 | 90.54 | 90.00 | -88654.852 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 13.482 | 5.161 | 17.297 | 90.00 | 90.12 | 90.00 | -806.201 eV | 0.87% | 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.