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 | P1 (1) | 8.061 | 10.513 | 11.444 | 67.43 | 80.86 | 87.37 | - | - | Download CIF |
| MACE | P1 (1) | 7.895 | 10.292 | 11.299 | 67.17 | 80.92 | 87.63 | -572.577 eV | 0.96% | Download CIF |
| MACE-OFF | P1 (1) | 7.892 | 10.240 | 11.321 | 67.13 | 82.26 | 87.67 | -61496.323 kJ/mol | 1.15% | Download CIF |
| UMA Best | P1 (1) | 8.040 | 10.473 | 11.428 | 67.42 | 81.02 | 87.44 | -570.357 eV | 0.15% | Download CIF |
| GAFF+MACE | P1 (1) | 7.752 | 10.333 | 11.415 | 66.63 | 81.38 | 88.88 | -572.558 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.776 | 10.249 | 11.253 | 67.86 | 83.37 | 88.78 | -61496.316 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P1 (1) | 7.907 | 10.379 | 11.377 | 68.69 | 82.87 | 88.99 | -570.267 eV | 1.08% | 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.