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) | 9.732 | 6.719 | 12.483 | 90.00 | 127.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.359 | 6.502 | 12.436 | 90.00 | 125.88 | 90.00 | -455.366 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 9.454 | 6.269 | 12.282 | 90.00 | 127.58 | 90.00 | -45674.251 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 9.739 | 6.727 | 12.490 | 90.00 | 126.99 | 90.00 | -453.776 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.875 | 6.265 | 11.904 | 90.00 | 123.02 | 90.00 | -455.156 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.582 | 6.182 | 11.672 | 90.00 | 122.81 | 90.00 | -45674.074 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.865 | 6.310 | 11.929 | 90.00 | 123.09 | 90.00 | -453.716 eV | 2.34% | 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.