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) | 8.216 | 10.848 | 14.140 | 90.00 | 106.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.474 | 10.623 | 13.537 | 90.00 | 106.42 | 90.00 | -822.427 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.021 | 10.776 | 14.148 | 90.00 | 107.70 | 90.00 | -103041.628 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.330 | 10.779 | 14.130 | 90.00 | 106.55 | 90.00 | -821.434 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.459 | 10.713 | 13.293 | 90.00 | 103.49 | 90.00 | -822.406 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.938 | 10.884 | 14.083 | 90.00 | 106.95 | 90.00 | -103041.624 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.352 | 10.908 | 13.795 | 90.00 | 101.89 | 90.00 | -821.341 eV | 1.18% | 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.