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) | 5.275 | 13.496 | 20.583 | 90.00 | 97.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.150 | 13.246 | 20.026 | 90.00 | 95.74 | 90.00 | -958.758 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 5.275 | 12.871 | 19.886 | 90.00 | 95.86 | 90.00 | -124107.051 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 5.277 | 13.503 | 20.589 | 90.00 | 97.57 | 90.00 | -955.513 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.006 | 13.374 | 20.297 | 90.00 | 93.78 | 90.00 | -958.821 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.125 | 13.190 | 20.321 | 90.00 | 94.96 | 90.00 | -124106.899 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.085 | 13.753 | 20.760 | 90.00 | 94.86 | 90.00 | -955.443 eV | 1.32% | 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.