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) | 5.483 | 10.209 | 14.746 | 74.28 | 79.73 | 83.41 | - | - | Download CIF |
| MACE | P-1 (2) | 5.609 | 9.944 | 14.489 | 73.53 | 80.80 | 85.66 | -553.559 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 5.394 | 10.086 | 14.416 | 73.81 | 80.45 | 83.52 | -55196.048 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 5.487 | 10.216 | 14.762 | 74.21 | 79.83 | 83.50 | -552.049 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.979 | 9.396 | 14.180 | 77.08 | 80.84 | 87.98 | -553.634 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.200 | 10.454 | 14.375 | 71.43 | 81.85 | 81.96 | -55196.060 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.286 | 10.681 | 14.591 | 72.05 | 81.57 | 82.09 | -552.008 eV | 2.04% | 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.