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) | 15.852 | 3.800 | 22.095 | 90.00 | 127.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.165 | 3.878 | 22.261 | 90.00 | 127.76 | 90.00 | -697.385 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 15.656 | 3.620 | 21.686 | 90.00 | 127.83 | 90.00 | -88705.350 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 15.876 | 3.801 | 22.113 | 90.00 | 127.42 | 90.00 | -698.233 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.296 | 4.001 | 21.663 | 90.00 | 129.02 | 90.00 | -697.344 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.771 | 3.635 | 21.620 | 90.00 | 129.03 | 90.00 | -88705.312 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.208 | 3.810 | 22.048 | 90.00 | 130.05 | 90.00 | -698.082 eV | 0.70% | 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.