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 | P21/c (14) | 4.768 | 19.638 | 11.105 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.679 | 19.086 | 10.675 | 90.00 | 94.51 | 90.00 | -687.273 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 4.811 | 19.738 | 10.137 | 90.00 | 93.49 | 90.00 | -78797.738 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 4.769 | 19.651 | 11.108 | 90.00 | 94.97 | 90.00 | -684.058 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.710 | 19.161 | 10.429 | 90.00 | 93.43 | 90.00 | -687.275 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.819 | 19.734 | 10.125 | 90.00 | 93.52 | 90.00 | -78797.737 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.770 | 19.809 | 10.840 | 90.00 | 94.15 | 90.00 | -684.062 eV | 0.63% | 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.