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) | 8.685 | 12.279 | 13.557 | 90.00 | 113.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.617 | 11.937 | 13.205 | 90.00 | 112.34 | 90.00 | -900.424 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.578 | 11.976 | 13.146 | 90.00 | 117.05 | 90.00 | -112838.164 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.666 | 12.217 | 13.527 | 90.00 | 113.70 | 90.00 | -897.369 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.654 | 11.947 | 13.116 | 90.00 | 112.40 | 90.00 | -900.442 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.593 | 12.069 | 13.295 | 90.00 | 113.43 | 90.00 | -113630.733 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.683 | 12.213 | 13.518 | 90.00 | 113.94 | 90.00 | -897.331 eV | 0.16% | 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.