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 | C2/c (15) | 24.563 | 10.552 | 18.702 | 90.00 | 125.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.833 | 10.458 | 17.671 | 90.00 | 125.97 | 90.00 | -2717.675 eV | 1.57% | Download CIF |
| MACE-OFF | C2/c (15) | 23.931 | 10.462 | 18.078 | 90.00 | 124.91 | 90.00 | -287758.620 kJ/mol | 1.22% | Download CIF |
| UMA Best | C2/c (15) | 24.490 | 10.532 | 18.525 | 90.00 | 125.62 | 90.00 | -2703.827 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.981 | 10.435 | 17.631 | 90.00 | 125.95 | 90.00 | -2717.663 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.826 | 10.413 | 17.817 | 90.00 | 124.74 | 90.00 | -287758.763 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.508 | 10.598 | 18.297 | 90.00 | 126.13 | 90.00 | -2703.720 eV | 0.49% | 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.