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) | 10.357 | 11.613 | 13.069 | 67.74 | 70.77 | 67.92 | - | - | Download CIF |
| MACE | P-1 (2) | 10.641 | 11.220 | 12.555 | 70.55 | 71.94 | 64.17 | -883.247 eV | 2.39% | Download CIF |
| MACE-OFF | P-1 (2) | 10.187 | 11.521 | 12.822 | 68.01 | 68.39 | 67.12 | -102884.150 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 10.279 | 11.538 | 12.957 | 67.77 | 70.21 | 67.70 | -883.858 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.756 | 10.858 | 13.439 | 105.67 | 91.10 | 113.41 | -883.340 eV | 12.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.443 | 11.140 | 12.877 | 91.59 | 109.51 | 115.28 | -102883.880 kJ/mol | 11.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.946 | 11.363 | 13.070 | 91.53 | 107.28 | 116.81 | -883.382 eV | 11.42% | 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.