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) | 12.349 | 22.283 | 18.678 | 90.00 | 113.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.057 | 21.484 | 18.200 | 90.00 | 114.16 | 90.00 | -3005.867 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 12.269 | 21.721 | 18.483 | 90.00 | 113.51 | 90.00 | -355983.882 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 12.349 | 22.281 | 18.680 | 90.00 | 113.52 | 90.00 | -2988.487 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.900 | 20.687 | 18.523 | 90.00 | 115.29 | 90.00 | -3005.975 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.033 | 21.150 | 19.108 | 90.00 | 114.00 | 90.00 | -355983.655 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.111 | 21.712 | 19.214 | 90.00 | 113.68 | 90.00 | -2988.057 eV | 1.24% | 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.