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 | P-1 (2) | 4.766 | 8.424 | 13.551 | 76.66 | 80.53 | 76.38 | - | - | Download CIF |
| MACE | P-1 (2) | 4.850 | 8.369 | 12.446 | 76.60 | 79.97 | 76.17 | -343.608 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 4.769 | 8.004 | 13.386 | 74.83 | 79.91 | 77.59 | -39399.296 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 4.769 | 8.428 | 13.563 | 76.64 | 80.55 | 76.43 | -342.287 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.740 | 8.237 | 13.126 | 77.38 | 80.95 | 78.34 | -343.503 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.754 | 8.003 | 13.302 | 100.04 | 99.97 | 101.57 | -39399.293 kJ/mol | 7.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.757 | 8.249 | 13.494 | 77.19 | 80.98 | 77.93 | -342.284 eV | 0.68% | 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.