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) | 6.545 | 12.588 | 23.214 | 96.64 | 91.81 | 102.74 | - | - | Download CIF |
| MACE | P-1 (2) | 6.535 | 12.315 | 23.638 | 95.60 | 90.14 | 103.84 | -1195.131 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 6.528 | 12.513 | 23.027 | 96.57 | 91.64 | 102.44 | -127777.405 kJ/mol | 0.33% | Download CIF |
| UMA Best | P-1 (2) | 6.549 | 12.595 | 23.225 | 96.61 | 91.82 | 102.73 | -1194.756 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.422 | 12.317 | 24.048 | 95.68 | 90.04 | 103.95 | -1195.133 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.501 | 12.391 | 22.972 | 94.19 | 93.02 | 101.16 | -127777.366 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.462 | 12.577 | 23.849 | 95.62 | 92.31 | 101.97 | -1194.681 eV | 0.90% | 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.