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 (4) | 5.418 | 21.577 | 9.065 | 90.00 | 98.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.219 | 20.990 | 9.007 | 90.00 | 96.97 | 90.00 | -681.989 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 5.140 | 21.203 | 8.840 | 90.00 | 96.85 | 90.00 | -79870.209 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 5.376 | 21.444 | 9.004 | 90.00 | 98.29 | 90.00 | -681.038 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 5.133 | 21.122 | 9.003 | 90.00 | 95.72 | 90.00 | -682.015 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.143 | 21.163 | 8.822 | 90.00 | 96.50 | 90.00 | -79870.202 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21 (4) | 5.309 | 21.455 | 9.001 | 90.00 | 96.70 | 90.00 | -680.988 eV | 0.72% | 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.