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) | 5.331 | 7.008 | 29.949 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.231 | 6.915 | 29.697 | 90.00 | 90.00 | 90.00 | -766.057 eV | 0.67% | Download CIF |
| MACE-OFF | P212121 (19) | 5.235 | 6.874 | 29.436 | 90.00 | 90.00 | 90.00 | -89391.842 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 5.334 | 7.011 | 29.968 | 90.00 | 90.00 | 90.00 | -761.683 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.987 | 6.756 | 31.425 | 90.00 | 90.00 | 90.00 | -766.061 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.075 | 6.569 | 31.440 | 90.00 | 90.00 | 90.00 | -89391.823 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.141 | 6.695 | 32.562 | 90.00 | 90.00 | 90.00 | -761.570 eV | 2.79% | 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.