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) | 12.678 | 11.591 | 11.535 | 90.00 | 99.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.356 | 11.504 | 11.926 | 90.00 | 99.49 | 90.00 | -1117.032 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 12.442 | 11.160 | 11.404 | 90.00 | 99.25 | 90.00 | -144205.201 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 12.643 | 11.580 | 11.522 | 90.00 | 99.88 | 90.00 | -1110.973 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.363 | 11.483 | 11.944 | 90.00 | 99.71 | 90.00 | -1117.014 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.451 | 11.158 | 11.382 | 90.00 | 99.71 | 90.00 | -144205.206 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.647 | 11.696 | 11.371 | 90.00 | 101.85 | 90.00 | -1110.782 eV | 0.61% | 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.