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) | 11.217 | 8.469 | 21.702 | 90.00 | 118.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.459 | 8.628 | 20.423 | 90.00 | 116.38 | 90.00 | -1198.635 eV | 2.65% | Download CIF |
| MACE-OFF | P21/c (14) | 10.776 | 8.215 | 20.697 | 90.00 | 117.51 | 90.00 | -135361.789 kJ/mol | 2.05% | Download CIF |
| UMA Best | P21/c (14) | 11.160 | 8.377 | 21.412 | 90.00 | 118.81 | 90.00 | -1189.896 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.367 | 8.655 | 20.491 | 90.00 | 116.48 | 90.00 | -1198.642 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.517 | 8.191 | 21.103 | 90.00 | 116.86 | 90.00 | -135361.767 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.639 | 8.343 | 21.678 | 90.00 | 117.48 | 90.00 | -1189.730 eV | 1.25% | 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.