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) | 8.648 | 10.916 | 24.440 | 90.21 | 94.94 | 93.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.533 | 10.643 | 23.310 | 92.46 | 93.56 | 94.92 | -1532.871 eV | 1.88% | Download CIF |
| MACE-OFF | P-1 (2) | 8.295 | 10.801 | 24.248 | 90.25 | 94.34 | 92.39 | -177046.198 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 8.648 | 10.917 | 24.442 | 90.21 | 94.93 | 93.51 | -1523.660 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.505 | 10.693 | 23.235 | 92.55 | 93.43 | 94.98 | -1532.899 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.075 | 11.016 | 24.239 | 90.14 | 93.81 | 93.66 | -177046.169 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.231 | 11.143 | 24.534 | 88.81 | 86.18 | 85.55 | -1523.478 eV | 2.89% | 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.