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) | 13.584 | 11.682 | 7.579 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.092 | 11.830 | 7.198 | 90.00 | 93.71 | 90.00 | -791.811 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 13.185 | 11.100 | 7.606 | 90.00 | 95.48 | 90.00 | -97584.830 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 13.565 | 11.667 | 7.570 | 90.00 | 95.00 | 90.00 | -789.009 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.029 | 12.005 | 7.080 | 90.00 | 92.50 | 90.00 | -791.836 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.226 | 11.219 | 7.634 | 90.00 | 94.93 | 90.00 | -97584.787 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.432 | 11.520 | 7.669 | 90.00 | 94.66 | 90.00 | -788.971 eV | 0.64% | 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.