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) | 3.639 | 15.995 | 10.061 | 90.00 | 97.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.639 | 16.350 | 10.101 | 90.00 | 98.10 | 90.00 | -374.241 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 3.804 | 16.478 | 9.004 | 90.00 | 93.87 | 90.00 | -57511.286 kJ/mol | 3.37% | Download CIF |
| UMA Best | P21/c (14) | 3.629 | 15.965 | 10.033 | 90.00 | 97.66 | 90.00 | -375.165 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.593 | 16.307 | 10.163 | 90.00 | 99.68 | 90.00 | -374.232 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.856 | 16.292 | 8.958 | 90.00 | 94.45 | 90.00 | -57511.229 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.745 | 15.603 | 9.992 | 90.00 | 98.88 | 90.00 | -375.104 eV | 1.11% | 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.