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) | 9.505 | 9.509 | 16.200 | 101.04 | 91.69 | 107.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.449 | 9.463 | 15.953 | 100.93 | 92.00 | 107.58 | -915.145 eV | 0.48% | Download CIF |
| MACE-OFF | P-1 (2) | 9.077 | 9.156 | 16.048 | 91.29 | 101.92 | 106.88 | -97513.790 kJ/mol | 3.43% | Download CIF |
| UMA Best | P-1 (2) | 9.498 | 9.499 | 16.187 | 101.06 | 91.67 | 107.55 | -910.782 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.045 | 9.424 | 16.174 | 92.12 | 97.49 | 104.44 | -914.718 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.969 | 9.116 | 16.046 | 91.58 | 100.08 | 105.69 | -97513.757 kJ/mol | 3.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.203 | 9.396 | 16.581 | 88.85 | 78.48 | 75.83 | -910.259 eV | 6.41% | 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.