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 | P212121 (19) | 4.881 | 16.406 | 17.114 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.658 | 16.119 | 16.537 | 90.00 | 90.00 | 90.00 | -808.540 eV | 1.62% | Download CIF |
| MACE-OFF | P212121 (19) | 4.807 | 15.550 | 16.544 | 90.00 | 90.00 | 90.00 | -127953.724 kJ/mol | 1.68% | Download CIF |
| UMA Best | P212121 (19) | 4.876 | 16.425 | 17.117 | 90.00 | 90.00 | 90.00 | -803.958 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.781 | 15.645 | 16.318 | 90.00 | 90.00 | 90.00 | -808.662 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.816 | 15.785 | 16.219 | 90.00 | 90.00 | 90.00 | -127953.826 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.840 | 16.354 | 16.910 | 90.00 | 90.00 | 90.00 | -803.880 eV | 0.39% | 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.