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) | 14.259 | 7.227 | 6.757 | 90.00 | 93.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.454 | 7.337 | 6.865 | 90.00 | 92.98 | 90.00 | -481.905 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 14.497 | 7.305 | 6.194 | 90.00 | 90.45 | 90.00 | -83107.582 kJ/mol | 2.13% | Download CIF |
| UMA Best | P21/c (14) | 14.335 | 7.297 | 6.913 | 90.00 | 92.95 | 90.00 | -481.724 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.769 | 7.377 | 6.763 | 90.00 | 90.60 | 90.00 | -481.913 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.471 | 6.896 | 6.401 | 90.00 | 95.13 | 90.00 | -83107.498 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.101 | 7.310 | 7.113 | 90.00 | 94.77 | 90.00 | -481.706 eV | 1.37% | 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.