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) | 10.431 | 12.171 | 12.372 | 89.19 | 87.79 | 70.25 | - | - | Download CIF |
| MACE | P-1 (2) | 10.228 | 10.897 | 12.280 | 86.08 | 82.23 | 74.47 | -954.032 eV | 3.39% | Download CIF |
| MACE-OFF | P-1 (2) | 10.150 | 11.983 | 12.126 | 89.00 | 87.70 | 70.47 | -110036.691 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 10.371 | 12.122 | 12.341 | 89.49 | 87.90 | 70.36 | -951.713 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.410 | 11.981 | 12.089 | 89.44 | 70.68 | 88.63 | -953.019 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.297 | 11.929 | 12.199 | 89.58 | 69.72 | 87.64 | -110036.509 kJ/mol | 4.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.373 | 12.071 | 12.195 | 89.81 | 70.04 | 87.95 | -951.666 eV | 3.81% | 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.