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) | 14.890 | 7.415 | 15.928 | 90.00 | 94.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.341 | 7.459 | 15.919 | 90.00 | 98.41 | 90.00 | -1192.551 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 14.464 | 7.234 | 15.759 | 90.00 | 96.42 | 90.00 | -116853.963 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 14.911 | 7.365 | 15.871 | 90.00 | 94.74 | 90.00 | -1189.695 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 14.310 | 7.486 | 15.935 | 90.00 | 99.56 | 90.00 | -1192.514 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.560 | 7.208 | 15.933 | 90.00 | 97.18 | 90.00 | -116853.662 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 14.675 | 7.325 | 16.065 | 90.00 | 96.72 | 90.00 | -1189.327 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.