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) | 6.745 | 9.144 | 10.794 | 90.00 | 112.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.232 | 8.833 | 10.405 | 90.00 | 108.80 | 90.00 | -399.573 eV | 2.76% | Download CIF |
| MACE-OFF | P21/c (14) | 6.566 | 8.751 | 10.673 | 90.00 | 112.53 | 90.00 | -43687.688 kJ/mol | 1.36% | Download CIF |
| UMA | P21/c (14) | 6.648 | 8.993 | 10.607 | 90.00 | 111.87 | 90.00 | -397.194 eV | 0.85% | Download CIF |
| GAFF+MACE | P21 (4) | 6.233 | 8.742 | 10.382 | 90.00 | 105.27 | 90.00 | -399.478 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.513 | 8.706 | 10.685 | 90.00 | 112.84 | 90.00 | -43687.575 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.642 | 8.950 | 10.763 | 90.00 | 111.64 | 90.00 | -396.855 eV | 0.72% | 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.