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) | 7.539 | 13.771 | 14.573 | 93.35 | 102.37 | 100.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.485 | 13.523 | 13.841 | 93.20 | 103.48 | 100.42 | -929.284 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.366 | 13.455 | 14.228 | 92.88 | 103.01 | 99.34 | -80745.053 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 7.532 | 13.757 | 14.545 | 93.27 | 102.43 | 100.32 | -925.660 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.372 | 13.372 | 13.887 | 92.84 | 101.45 | 97.79 | -929.029 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.427 | 13.330 | 14.124 | 93.05 | 101.20 | 97.05 | -80744.983 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.511 | 13.509 | 14.280 | 92.46 | 101.41 | 97.98 | -925.545 eV | 1.10% | 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.