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) | 11.435 | 12.244 | 12.327 | 75.53 | 89.06 | 84.77 | - | - | Download CIF |
| MACE | P-1 (2) | 11.090 | 11.741 | 12.351 | 74.84 | 87.45 | 79.59 | -551.702 eV | 1.91% | Download CIF |
| MACE-OFF | P-1 (2) | 10.767 | 12.133 | 12.674 | 104.26 | 94.08 | 90.56 | -66410.346 kJ/mol | 5.26% | Download CIF |
| UMA Best | P-1 (2) | 11.077 | 12.294 | 12.296 | 75.60 | 84.67 | 89.19 | -549.565 eV | 1.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.341 | 11.371 | 11.809 | 103.22 | 102.46 | 91.95 | -552.921 eV | 7.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.172 | 11.357 | 11.996 | 102.86 | 90.95 | 95.50 | -66411.609 kJ/mol | 5.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.023 | 11.395 | 12.078 | 102.46 | 91.70 | 94.89 | -550.818 eV | 5.77% | 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.