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) | 8.353 | 15.877 | 11.442 | 90.00 | 95.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.351 | 15.825 | 11.079 | 90.00 | 95.43 | 90.00 | -988.405 eV | 0.62% | Download CIF |
| MACE-OFF | P21 (4) | 8.088 | 15.908 | 11.012 | 90.00 | 96.92 | 90.00 | -108101.968 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21 (4) | 8.265 | 15.900 | 11.364 | 90.00 | 96.13 | 90.00 | -984.046 eV | 0.34% | Download CIF |
| GAFF+MACE | P21 (4) | 7.907 | 15.754 | 11.608 | 90.00 | 96.80 | 90.00 | -988.322 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.984 | 15.781 | 11.086 | 90.00 | 97.56 | 90.00 | -108102.069 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21 (4) | 8.012 | 15.859 | 11.621 | 90.00 | 97.09 | 90.00 | -983.947 eV | 1.08% | 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.