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/c (14) | 7.856 | 8.813 | 13.476 | 90.00 | 121.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.080 | 8.480 | 13.709 | 90.00 | 124.74 | 90.00 | -547.784 eV | 1.67% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.842 | 8.781 | 13.525 | 90.00 | 122.05 | 90.00 | -74241.675 kJ/mol | 0.17% | Download CIF |
| UMA | P21/c (14) | 7.896 | 8.852 | 13.535 | 90.00 | 121.81 | 90.00 | -546.872 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.553 | 8.541 | 13.854 | 90.00 | 127.76 | 90.00 | -547.651 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.927 | 8.720 | 13.731 | 90.00 | 124.06 | 90.00 | -74241.646 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.363 | 8.827 | 13.198 | 90.00 | 123.88 | 90.00 | -546.726 eV | 1.64% | 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.