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) | 7.116 | 9.554 | 12.574 | 81.23 | 80.71 | 82.26 | - | - | Download CIF |
| MACE | P-1 (2) | 7.118 | 9.241 | 12.535 | 80.09 | 81.52 | 80.64 | -562.238 eV | 0.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.994 | 9.401 | 12.478 | 81.02 | 81.81 | 81.96 | -73603.469 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.117 | 9.559 | 12.586 | 81.24 | 80.73 | 82.25 | -560.016 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.421 | 9.355 | 12.219 | 75.39 | 81.99 | 72.94 | -281.215 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.145 | 9.460 | 12.305 | 76.48 | 78.97 | 75.53 | -73603.393 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.483 | 9.615 | 12.466 | 75.68 | 77.36 | 74.75 | -559.809 eV | 2.63% | 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.