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) | 9.555 | 12.397 | 16.392 | 93.84 | 97.32 | 96.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.504 | 12.099 | 16.372 | 93.86 | 97.85 | 95.63 | -1340.630 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 9.321 | 12.183 | 16.063 | 93.31 | 98.11 | 96.93 | -123750.720 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.557 | 12.401 | 16.398 | 93.84 | 97.32 | 96.93 | -1332.514 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.631 | 11.919 | 16.325 | 94.11 | 97.52 | 95.73 | -1340.594 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.430 | 12.002 | 16.046 | 93.76 | 98.24 | 96.86 | -123750.715 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.755 | 12.117 | 16.342 | 93.98 | 97.46 | 96.92 | -1332.429 eV | 0.80% | 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.