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) | 6.702 | 11.218 | 13.414 | 68.16 | 87.19 | 77.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.731 | 11.374 | 13.467 | 66.58 | 85.85 | 75.83 | -631.985 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.591 | 10.993 | 13.103 | 68.94 | 87.83 | 77.43 | -70478.938 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 6.720 | 11.256 | 13.455 | 68.14 | 87.17 | 77.01 | -630.533 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.719 | 11.229 | 13.616 | 67.63 | 83.33 | 76.09 | -631.757 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.602 | 10.838 | 13.118 | 70.00 | 85.32 | 77.31 | -70478.881 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.722 | 11.170 | 13.653 | 68.54 | 84.14 | 76.72 | -630.476 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.