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) | 7.891 | 8.626 | 10.666 | 71.25 | 83.35 | 74.83 | - | - | Download CIF |
| MACE | P-1 (2) | 7.386 | 8.702 | 10.363 | 73.78 | 82.00 | 75.49 | -437.323 eV | 2.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.742 | 8.464 | 10.508 | 70.12 | 81.91 | 73.79 | -45747.103 kJ/mol | 1.21% | Download CIF |
| UMA Best | P-1 (2) | 7.856 | 8.605 | 10.647 | 71.27 | 83.44 | 74.76 | -434.856 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.131 | 8.577 | 9.849 | 69.30 | 84.90 | 76.34 | -436.540 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.108 | 8.475 | 9.937 | 68.98 | 84.56 | 76.08 | -45747.024 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.005 | 8.596 | 10.259 | 69.02 | 85.52 | 75.99 | -434.754 eV | 1.45% | 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.