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) | 9.372 | 10.152 | 11.385 | 86.89 | 79.03 | 87.65 | - | - | Download CIF |
| MACE | P-1 (2) | 9.194 | 10.117 | 11.234 | 85.52 | 80.03 | 84.64 | -709.449 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 9.162 | 10.018 | 11.133 | 86.06 | 78.32 | 89.52 | -81515.355 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 9.376 | 10.157 | 11.393 | 86.89 | 79.02 | 87.71 | -707.247 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.369 | 9.886 | 11.299 | 86.13 | 79.72 | 84.56 | -709.278 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.551 | 9.580 | 11.326 | 87.56 | 77.42 | 88.97 | -81515.333 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.636 | 9.758 | 11.711 | 76.93 | 86.92 | 87.67 | -707.079 eV | 3.25% | 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.