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) | 15.860 | 11.068 | 13.030 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.762 | 10.833 | 12.881 | 90.00 | 90.30 | 90.00 | -1553.442 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 15.187 | 10.868 | 12.984 | 90.00 | 91.87 | 90.00 | -164787.491 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 15.861 | 11.072 | 13.034 | 90.00 | 90.84 | 90.00 | -1546.607 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.818 | 10.817 | 12.863 | 90.00 | 90.01 | 90.00 | -1553.453 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.048 | 10.914 | 13.019 | 90.00 | 91.79 | 90.00 | -164787.490 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.436 | 11.150 | 13.229 | 90.00 | 91.08 | 90.00 | -1546.497 eV | 0.85% | 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.