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) | 7.337 | 7.979 | 23.298 | 90.00 | 103.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.538 | 7.627 | 22.355 | 90.00 | 96.94 | 90.00 | -905.763 eV | 2.45% | Download CIF |
| MACE-OFF | P21/c (14) | 6.633 | 7.528 | 23.677 | 90.00 | 103.99 | 90.00 | -80363.050 kJ/mol | 2.89% | Download CIF |
| UMA | P21/c (14) | 7.267 | 7.923 | 22.463 | 90.00 | 99.75 | 90.00 | -902.996 eV | 1.19% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 7.194 | 8.058 | 23.385 | 90.00 | 104.82 | 90.00 | -905.699 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.173 | 7.973 | 21.715 | 90.00 | 99.43 | 90.00 | -81833.030 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.277 | 8.053 | 22.573 | 90.00 | 99.34 | 90.00 | -902.872 eV | 1.17% | 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.