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 | P21/c (14) | 4.742 | 15.197 | 21.350 | 90.00 | 94.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.758 | 14.984 | 20.822 | 90.00 | 94.38 | 90.00 | -1022.909 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 4.650 | 15.005 | 20.770 | 90.00 | 96.12 | 90.00 | -116305.394 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 4.697 | 15.169 | 21.150 | 90.00 | 94.89 | 90.00 | -1019.396 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.826 | 14.669 | 20.594 | 90.00 | 94.87 | 90.00 | -1022.938 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.719 | 14.649 | 20.318 | 90.00 | 96.40 | 90.00 | -116305.610 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.819 | 14.823 | 20.853 | 90.00 | 96.59 | 90.00 | -1019.222 eV | 1.31% | 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.