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) | 5.985 | 7.383 | 12.375 | 94.29 | 95.28 | 91.80 | - | - | Download CIF |
| MACE | P-1 (2) | 5.851 | 7.593 | 11.901 | 96.74 | 96.12 | 90.24 | -384.014 eV | 1.93% | Download CIF |
| MACE-OFF | P-1 (2) | 5.808 | 7.347 | 12.253 | 94.33 | 95.27 | 92.53 | -49451.905 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 6.015 | 7.436 | 12.405 | 94.22 | 95.37 | 91.74 | -381.760 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.805 | 7.685 | 11.912 | 82.60 | 83.31 | 89.78 | -384.022 eV | 4.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.764 | 7.396 | 12.285 | 94.44 | 94.44 | 91.29 | -49451.887 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.886 | 7.559 | 12.485 | 92.64 | 94.52 | 90.25 | -381.690 eV | 1.19% | 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.