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) | 9.982 | 10.729 | 16.546 | 81.15 | 80.42 | 85.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.488 | 10.863 | 17.004 | 81.59 | 81.66 | 84.67 | -1152.219 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 9.395 | 10.613 | 16.995 | 82.03 | 89.07 | 82.23 | -132930.976 kJ/mol | 2.80% | Download CIF |
| UMA | P-1 (2) | 9.805 | 10.813 | 16.973 | 81.05 | 82.87 | 82.48 | -1146.550 eV | 1.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.444 | 10.734 | 17.353 | 81.48 | 80.62 | 83.79 | -1152.279 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.810 | 10.452 | 16.502 | 83.33 | 87.64 | 85.46 | -132931.128 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.985 | 10.681 | 16.759 | 82.58 | 83.63 | 85.12 | -1147.023 eV | 0.76% | 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.