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) | 5.948 | 8.427 | 15.929 | 93.46 | 95.37 | 106.38 | - | - | Download CIF |
| MACE | P-1 (2) | 5.791 | 8.289 | 15.661 | 93.97 | 95.46 | 106.67 | -518.917 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 5.840 | 8.265 | 15.726 | 93.79 | 95.94 | 106.46 | -45197.296 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 5.951 | 8.431 | 15.935 | 93.47 | 95.37 | 106.37 | -517.528 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.689 | 8.337 | 15.650 | 94.16 | 97.52 | 106.41 | -518.813 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.799 | 8.327 | 15.600 | 93.75 | 98.30 | 106.89 | -45197.262 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.901 | 8.415 | 15.778 | 93.24 | 97.97 | 106.79 | -517.462 eV | 0.61% | 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.