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) | 5.815 | 18.106 | 12.261 | 90.00 | 111.20 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.829 | 18.153 | 12.313 | 90.00 | 111.08 | 90.00 | -809.070 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 5.329 | 16.232 | 10.317 | 90.00 | 114.40 | 90.00 | -78152.659 kJ/mol | 6.06% | Download CIF |
| UMA | P21/c (14) | 5.762 | 18.094 | 12.518 | 90.00 | 110.69 | 90.00 | -805.576 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.823 | 18.073 | 12.522 | 90.00 | 111.16 | 90.00 | -808.882 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.254 | 18.038 | 12.442 | 90.00 | 111.08 | 90.00 | -79148.104 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.732 | 17.975 | 12.509 | 90.00 | 111.40 | 90.00 | -805.698 eV | 0.71% | 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.