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 (4) | 14.227 | 5.032 | 15.923 | 90.00 | 98.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.291 | 4.807 | 16.068 | 90.00 | 99.56 | 90.00 | -740.052 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 13.989 | 4.929 | 15.621 | 90.00 | 99.58 | 90.00 | -86098.704 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 14.206 | 5.028 | 15.928 | 90.00 | 98.08 | 90.00 | -737.036 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 14.357 | 4.861 | 15.956 | 90.00 | 102.54 | 90.00 | -740.035 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.233 | 4.919 | 15.702 | 90.00 | 103.93 | 90.00 | -86098.727 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 14.424 | 5.017 | 15.848 | 90.00 | 102.89 | 90.00 | -736.927 eV | 0.81% | 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.