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) | 6.300 | 9.741 | 13.679 | 99.78 | 91.03 | 100.42 | - | - | Download CIF |
| MACE | P-1 (2) | 6.296 | 9.741 | 13.673 | 99.67 | 91.19 | 100.46 | -543.348 eV | 0.05% | Download CIF |
| MACE-OFF | P-1 (2) | 6.137 | 9.526 | 13.415 | 99.33 | 90.87 | 100.03 | -60949.984 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 6.296 | 9.736 | 13.674 | 99.79 | 91.01 | 100.45 | -543.448 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.035 | 9.031 | 14.918 | 97.70 | 96.65 | 98.02 | -543.459 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.010 | 9.313 | 13.805 | 98.10 | 90.49 | 97.53 | -60949.951 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.112 | 9.485 | 13.921 | 98.47 | 90.72 | 98.12 | -543.376 eV | 1.59% | 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.