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 (4) | 8.040 | 7.601 | 12.987 | 90.00 | 90.20 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.909 | 7.403 | 12.426 | 90.00 | 93.54 | 90.00 | -497.503 eV | 1.73% | Download CIF |
| MACE-OFF | P21 (4) | 7.828 | 7.484 | 12.800 | 90.00 | 90.73 | 90.00 | -83355.381 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 8.039 | 7.587 | 12.991 | 90.00 | 90.18 | 90.00 | -494.428 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.925 | 7.397 | 12.368 | 90.00 | 94.22 | 90.00 | -497.505 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.826 | 7.490 | 12.776 | 90.00 | 92.07 | 90.00 | -83355.371 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 8.063 | 7.586 | 12.885 | 90.00 | 92.04 | 90.00 | -494.343 eV | 0.38% | 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.