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) | 5.301 | 10.435 | 11.365 | 67.34 | 81.07 | 77.11 | - | - | Download CIF |
| MACE | P-1 (2) | 5.226 | 10.466 | 11.205 | 66.67 | 80.68 | 76.33 | -379.206 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 5.089 | 10.494 | 11.093 | 66.61 | 81.98 | 77.40 | -46717.967 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 5.306 | 10.453 | 11.379 | 67.29 | 81.06 | 77.07 | -377.233 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.124 | 10.414 | 11.298 | 108.47 | 99.18 | 103.65 | -379.194 eV | 8.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.087 | 10.496 | 11.056 | 67.06 | 81.70 | 77.19 | -46717.968 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.253 | 10.459 | 11.518 | 67.95 | 80.82 | 76.51 | -377.233 eV | 0.55% | 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.