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) | 8.200 | 16.787 | 16.071 | 90.00 | 118.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.059 | 16.172 | 15.287 | 90.00 | 118.54 | 90.00 | -1211.291 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.128 | 16.831 | 15.775 | 90.00 | 120.49 | 90.00 | -248215.414 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.203 | 16.795 | 16.073 | 90.00 | 118.81 | 90.00 | -1205.333 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.008 | 16.235 | 15.138 | 90.00 | 116.93 | 90.00 | -1211.469 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.088 | 17.240 | 15.279 | 90.00 | 116.09 | 90.00 | -248215.023 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.187 | 17.293 | 15.884 | 90.00 | 117.47 | 90.00 | -1204.897 eV | 0.84% | 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.