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) | 10.426 | 4.688 | 28.836 | 90.00 | 102.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.822 | 4.082 | 29.003 | 90.00 | 97.47 | 90.00 | -986.707 eV | 4.95% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.219 | 4.575 | 28.951 | 90.00 | 102.81 | 90.00 | -113881.303 kJ/mol | 0.82% | Download CIF |
| UMA | P21/c (14) | 10.974 | 4.355 | 29.281 | 90.00 | 100.72 | 90.00 | -981.785 eV | 2.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.716 | 4.077 | 28.690 | 90.00 | 96.58 | 90.00 | -986.674 eV | 4.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.567 | 4.818 | 29.807 | 90.00 | 98.69 | 90.00 | -113881.781 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.941 | 5.371 | 28.412 | 90.00 | 102.50 | 90.00 | -981.195 eV | 3.45% | 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.