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/c (14) | 15.477 | 5.182 | 25.277 | 90.00 | 121.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.931 | 5.324 | 24.204 | 90.00 | 118.86 | 90.00 | -1157.981 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 15.401 | 5.089 | 25.186 | 90.00 | 121.53 | 90.00 | -140546.035 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 15.457 | 5.198 | 25.310 | 90.00 | 121.49 | 90.00 | -1154.622 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.039 | 5.381 | 24.570 | 90.00 | 121.84 | 90.00 | -1157.907 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.425 | 5.103 | 25.538 | 90.00 | 124.28 | 90.00 | -140546.078 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.655 | 5.282 | 25.724 | 90.00 | 125.45 | 90.00 | -1154.526 eV | 1.20% | 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.