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) | 9.506 | 11.992 | 12.168 | 73.78 | 84.79 | 80.75 | - | - | Download CIF |
| MACE | P-1 (2) | 9.299 | 11.631 | 12.021 | 72.04 | 86.89 | 82.25 | -856.110 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 9.473 | 11.730 | 12.001 | 73.92 | 84.91 | 80.23 | -100699.722 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 9.515 | 11.937 | 12.144 | 73.88 | 84.88 | 80.77 | -849.596 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.247 | 11.786 | 11.948 | 71.81 | 88.18 | 82.79 | -856.128 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.400 | 11.610 | 11.975 | 73.87 | 79.79 | 87.76 | -100699.731 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.573 | 11.603 | 12.509 | 106.62 | 100.06 | 90.35 | -849.436 eV | 6.47% | 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.