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 | P-1 (2) | 9.725 | 9.891 | 13.653 | 75.95 | 74.87 | 69.77 | - | - | Download CIF |
| MACE | P-1 (2) | 9.589 | 9.940 | 13.440 | 76.28 | 74.92 | 69.56 | -824.061 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 9.507 | 9.703 | 13.438 | 75.42 | 74.96 | 69.84 | -99447.870 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 9.727 | 9.894 | 13.657 | 75.96 | 74.87 | 69.76 | -820.523 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.463 | 9.675 | 13.915 | 77.18 | 74.03 | 70.58 | -823.408 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.452 | 9.599 | 13.600 | 76.80 | 74.85 | 70.38 | -99447.729 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.633 | 9.780 | 13.911 | 77.11 | 74.33 | 70.66 | -820.385 eV | 0.90% | 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.